REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1to1_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 Q N 0.965 120.733 119.800 -0.053 0.000 2.299 2 Q HA 0.663 5.003 4.340 0.000 0.000 0.246 2 Q C -0.523 175.439 176.000 -0.063 0.000 0.935 2 Q CA -0.102 55.660 55.803 -0.069 0.000 0.887 2 Q CB 0.798 29.506 28.738 -0.050 0.000 1.223 2 Q HN 0.733 nan 8.270 nan 0.000 0.439 3 S N 1.812 117.462 115.700 -0.084 0.000 2.532 3 S HA 0.479 4.949 4.470 0.000 0.000 0.301 3 S C -1.104 173.473 174.600 -0.038 0.000 1.083 3 S CA -0.766 57.401 58.200 -0.056 0.000 1.025 3 S CB 1.875 65.031 63.200 -0.074 0.000 1.056 3 S HN 0.503 nan 8.310 nan 0.000 0.494 4 V N 4.298 124.209 119.914 -0.005 0.000 2.311 4 V HA 0.312 4.432 4.120 0.000 0.000 0.275 4 V C -2.254 173.855 176.094 0.026 0.000 1.022 4 V CA -1.893 60.415 62.300 0.012 0.000 0.830 4 V CB 0.583 32.425 31.823 0.032 0.000 1.012 4 V HN 0.665 nan 8.190 nan 0.000 0.452 5 P HA 0.000 nan 4.420 nan 0.000 0.267 5 P C 0.564 177.883 177.300 0.032 0.000 1.200 5 P CA -0.027 63.088 63.100 0.026 0.000 0.772 5 P CB 0.296 31.980 31.700 -0.027 0.000 0.855 6 Y N 1.257 121.593 120.300 0.061 0.000 2.207 6 Y HA -0.142 4.408 4.550 0.000 0.000 0.287 6 Y C 2.124 178.063 175.900 0.064 0.000 1.156 6 Y CA 1.765 59.895 58.100 0.051 0.000 1.182 6 Y CB -1.591 36.894 38.460 0.041 0.000 0.979 6 Y HN 0.366 nan 8.280 nan 0.000 0.521 7 G N 0.738 109.063 108.800 -0.791 0.000 2.422 7 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 7 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 7 G C 1.595 176.457 174.900 -0.063 0.000 1.140 7 G CA 1.284 46.051 45.100 -0.555 0.000 0.775 7 G HN 0.413 nan 8.290 nan 0.000 0.545 8 V N 1.042 120.971 119.914 0.024 0.000 2.343 8 V HA -0.165 3.955 4.120 0.000 0.000 0.247 8 V C 3.067 179.167 176.094 0.011 0.000 1.051 8 V CA 2.183 64.514 62.300 0.053 0.000 1.036 8 V CB -0.383 31.456 31.823 0.025 0.000 0.654 8 V HN 0.352 nan 8.190 nan 0.000 0.451 9 S N -0.867 114.842 115.700 0.016 0.000 2.387 9 S HA -0.246 4.224 4.470 0.000 0.000 0.226 9 S C 1.983 176.596 174.600 0.021 0.000 1.026 9 S CA 1.533 59.744 58.200 0.018 0.000 0.972 9 S CB -0.271 62.960 63.200 0.052 0.000 0.814 9 S HN 0.673 nan 8.310 nan 0.000 0.477 10 Q N 1.021 120.846 119.800 0.042 0.000 2.124 10 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 10 Q C 1.899 177.903 176.000 0.007 0.000 0.977 10 Q CA 1.451 57.283 55.803 0.048 0.000 0.850 10 Q CB -0.290 28.504 28.738 0.092 0.000 0.901 10 Q HN 0.792 nan 8.270 nan 0.000 0.429 11 I N -2.844 117.721 120.570 -0.009 0.000 3.564 11 I HA 0.095 4.266 4.170 0.000 0.000 0.294 11 I C -0.234 175.868 176.117 -0.026 0.000 1.289 11 I CA 0.243 61.538 61.300 -0.009 0.000 1.325 11 I CB 0.028 38.039 38.000 0.019 0.000 1.039 11 I HN 0.058 nan 8.210 nan 0.000 0.474 12 K N 0.220 120.596 120.400 -0.039 0.000 3.230 12 K HA -0.225 4.096 4.320 0.000 0.000 0.285 12 K C 1.258 177.790 176.600 -0.113 0.000 1.196 12 K CA 0.461 56.707 56.287 -0.068 0.000 0.838 12 K CB -1.948 30.510 32.500 -0.070 0.000 1.262 12 K HN 0.623 nan 8.250 nan 0.000 0.492 13 A N 0.579 123.313 122.820 -0.143 0.000 1.940 13 A HA -0.104 4.216 4.320 0.000 0.000 0.219 13 A C -0.580 176.648 177.584 -0.593 0.000 1.176 13 A CA 1.499 53.354 52.037 -0.303 0.000 0.631 13 A CB -0.738 18.109 19.000 -0.255 0.000 0.814 13 A HN 0.277 nan 8.150 nan 0.000 0.446 14 P HA -0.127 nan 4.420 nan 0.000 0.219 14 P C 1.625 178.828 177.300 -0.161 0.000 1.146 14 P CA 1.684 64.605 63.100 -0.299 0.000 0.808 14 P CB -0.064 31.581 31.700 -0.091 0.000 0.779 15 A N -0.642 122.100 122.820 -0.129 0.000 1.933 15 A HA -0.154 4.166 4.320 0.000 0.000 0.218 15 A C 2.102 179.669 177.584 -0.028 0.000 1.175 15 A CA 1.272 53.274 52.037 -0.058 0.000 0.628 15 A CB -1.444 17.525 19.000 -0.052 0.000 0.814 15 A HN 0.081 nan 8.150 nan 0.000 0.444 16 L N -0.834 120.354 121.223 -0.058 0.000 2.072 16 L HA -0.145 4.195 4.340 0.000 0.000 0.205 16 L C 2.355 179.312 176.870 0.145 0.000 1.079 16 L CA 2.032 56.904 54.840 0.054 0.000 0.752 16 L CB -1.710 40.382 42.059 0.055 0.000 0.906 16 L HN 0.605 nan 8.230 nan 0.000 0.436 17 H N -0.578 118.507 119.070 0.024 0.000 2.352 17 H HA -0.146 4.410 4.556 0.000 0.000 0.299 17 H C 2.416 177.725 175.328 -0.033 0.000 1.097 17 H CA 1.408 57.452 56.048 -0.006 0.000 1.311 17 H CB 0.181 29.936 29.762 -0.011 0.000 1.377 17 H HN 0.413 nan 8.280 nan 0.000 0.504 18 S N 0.803 116.561 115.700 0.097 0.000 2.423 18 S HA -0.160 4.310 4.470 0.000 0.000 0.231 18 S C 1.835 176.434 174.600 -0.003 0.000 1.014 18 S CA 0.870 59.089 58.200 0.032 0.000 0.965 18 S CB -0.082 63.130 63.200 0.019 0.000 0.785 18 S HN 0.474 nan 8.310 nan 0.000 0.495 19 Q N 0.682 120.491 119.800 0.014 0.000 2.435 19 Q HA 0.245 4.585 4.340 0.000 0.000 0.207 19 Q C 1.335 177.213 176.000 -0.203 0.000 0.956 19 Q CA 0.492 56.291 55.803 -0.006 0.000 0.917 19 Q CB -0.094 28.729 28.738 0.141 0.000 0.997 19 Q HN 0.837 nan 8.270 nan 0.000 0.497 20 G N -0.425 108.231 108.800 -0.239 0.000 2.154 20 G HA2 -0.213 3.747 3.960 0.000 0.000 0.186 20 G HA3 -0.213 3.747 3.960 0.000 0.000 0.186 20 G C -0.719 173.819 174.900 -0.603 0.000 1.000 20 G CA -0.601 44.235 45.100 -0.441 0.000 0.664 20 G HN 0.208 nan 8.290 nan 0.000 0.513 21 Y N 0.755 121.055 120.300 0.000 0.000 2.341 21 Y HA 0.587 5.137 4.550 0.000 0.000 0.338 21 Y C 1.077 177.012 175.900 0.059 0.000 0.965 21 Y CA -0.201 57.895 58.100 -0.007 0.000 1.108 21 Y CB 2.331 40.762 38.460 -0.048 0.000 1.180 21 Y HN 0.280 nan 8.280 nan 0.000 0.458 22 T N -1.998 112.644 114.554 0.147 0.000 3.332 22 T HA 0.396 4.746 4.350 0.000 0.000 0.304 22 T C 1.044 175.778 174.700 0.056 0.000 0.971 22 T CA 0.030 62.165 62.100 0.058 0.000 0.954 22 T CB 0.014 68.823 68.868 -0.099 0.000 1.175 22 T HN 1.087 nan 8.240 nan 0.000 0.519 23 G N 1.317 110.171 108.800 0.090 0.000 2.132 23 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 23 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 23 G C 0.157 175.088 174.900 0.051 0.000 0.989 23 G CA 0.049 45.188 45.100 0.065 0.000 0.676 23 G HN 0.865 nan 8.290 nan 0.000 0.522 24 S N 0.592 116.321 115.700 0.048 0.000 2.552 24 S HA 0.374 4.844 4.470 0.000 0.000 0.289 24 S C 1.512 176.138 174.600 0.043 0.000 1.304 24 S CA 0.922 59.142 58.200 0.034 0.000 1.063 24 S CB 0.092 63.306 63.200 0.024 0.000 0.848 24 S HN 0.831 nan 8.310 nan 0.000 0.499 25 N N 0.626 119.352 118.700 0.044 0.000 2.909 25 N HA -0.152 4.588 4.740 0.000 0.000 0.242 25 N C -0.679 174.870 175.510 0.066 0.000 0.975 25 N CA 0.924 54.006 53.050 0.053 0.000 0.921 25 N CB -1.634 36.877 38.487 0.040 0.000 1.112 25 N HN 0.334 nan 8.380 nan 0.000 0.581 26 V N 1.450 121.408 119.914 0.073 0.000 2.439 26 V HA 0.222 4.342 4.120 0.000 0.000 0.282 26 V C 0.696 176.866 176.094 0.125 0.000 1.039 26 V CA -0.475 61.874 62.300 0.080 0.000 0.913 26 V CB 1.866 33.730 31.823 0.068 0.000 0.983 26 V HN -0.022 nan 8.190 nan 0.000 0.460 27 K N 3.924 124.402 120.400 0.130 0.000 2.253 27 K HA 0.600 4.921 4.320 0.000 0.000 0.277 27 K C -1.125 175.581 176.600 0.176 0.000 1.053 27 K CA -0.442 55.972 56.287 0.212 0.000 0.892 27 K CB 1.762 34.295 32.500 0.055 0.000 1.102 27 K HN 0.451 nan 8.250 nan 0.000 0.469 28 V N 2.498 122.578 119.914 0.276 0.000 2.409 28 V HA 0.374 4.494 4.120 0.000 0.000 0.291 28 V C -0.202 176.064 176.094 0.285 0.000 1.020 28 V CA -1.015 61.410 62.300 0.207 0.000 0.848 28 V CB 1.451 33.361 31.823 0.144 0.000 0.990 28 V HN 0.851 nan 8.190 nan 0.000 0.430 29 A N 4.839 127.791 122.820 0.221 0.000 2.276 29 A HA 0.698 5.018 4.320 0.000 0.000 0.300 29 A C -0.344 177.336 177.584 0.162 0.000 1.235 29 A CA -0.384 51.800 52.037 0.245 0.000 0.867 29 A CB 0.828 19.972 19.000 0.240 0.000 1.137 29 A HN 0.684 nan 8.150 nan 0.000 0.527 30 V N 5.309 125.306 119.914 0.139 0.000 2.334 30 V HA 0.182 4.303 4.120 0.000 0.000 0.267 30 V C 0.013 176.153 176.094 0.076 0.000 1.040 30 V CA 0.043 62.398 62.300 0.092 0.000 0.866 30 V CB 0.414 32.277 31.823 0.066 0.000 1.019 30 V HN 0.720 nan 8.190 nan 0.000 0.468 31 I N 5.452 126.070 120.570 0.080 0.000 2.291 31 I HA 0.441 4.611 4.170 0.000 0.000 0.290 31 I C 0.156 176.315 176.117 0.071 0.000 1.050 31 I CA 0.481 61.820 61.300 0.064 0.000 1.245 31 I CB 0.511 38.558 38.000 0.077 0.000 1.405 31 I HN 0.668 nan 8.210 nan 0.000 0.478 32 D N 2.590 123.025 120.400 0.058 0.000 3.734 32 D HA 0.050 4.690 4.640 0.000 0.000 0.350 32 D C 0.341 176.680 176.300 0.065 0.000 1.511 32 D CA -0.134 53.924 54.000 0.097 0.000 0.956 32 D CB 1.196 42.083 40.800 0.145 0.000 1.470 32 D HN 0.291 nan 8.370 nan 0.000 0.598 33 S N 0.033 115.790 115.700 0.095 0.000 2.710 33 S HA 0.497 4.967 4.470 0.000 0.000 0.224 33 S C 0.869 175.478 174.600 0.016 0.000 0.948 33 S CA 0.995 59.228 58.200 0.056 0.000 0.949 33 S CB -0.294 62.958 63.200 0.086 0.000 0.778 33 S HN 0.971 nan 8.310 nan 0.000 0.498 34 G N 0.442 109.237 108.800 -0.008 0.000 2.541 34 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 34 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 34 G C -1.188 173.715 174.900 0.006 0.000 1.286 34 G CA -0.632 44.443 45.100 -0.042 0.000 0.894 34 G HN 0.562 nan 8.290 nan 0.000 0.575 35 I N 0.189 120.775 120.570 0.026 0.000 2.607 35 I HA 0.277 4.447 4.170 0.000 0.000 0.290 35 I C -0.974 175.196 176.117 0.088 0.000 1.129 35 I CA -0.814 60.518 61.300 0.053 0.000 1.042 35 I CB 2.188 40.224 38.000 0.061 0.000 1.242 35 I HN 0.557 nan 8.210 nan 0.000 0.421 36 D N 3.967 124.403 120.400 0.059 0.000 2.367 36 D HA 0.033 4.673 4.640 0.000 0.000 0.255 36 D C 1.265 177.607 176.300 0.070 0.000 1.300 36 D CA 0.143 54.185 54.000 0.070 0.000 0.959 36 D CB 0.931 41.766 40.800 0.060 0.000 1.064 36 D HN 0.579 nan 8.370 nan 0.000 0.509 37 S N 1.551 117.297 115.700 0.078 0.000 2.515 37 S HA -0.090 4.381 4.470 0.000 0.000 0.231 37 S C 1.625 176.213 174.600 -0.020 0.000 0.987 37 S CA 0.204 58.404 58.200 0.001 0.000 0.936 37 S CB 0.064 63.198 63.200 -0.109 0.000 0.766 37 S HN 0.241 nan 8.310 nan 0.000 0.528 38 S N 0.747 116.448 115.700 0.001 0.000 2.561 38 S HA 0.068 4.538 4.470 0.000 0.000 0.225 38 S C 0.597 175.187 174.600 -0.016 0.000 0.977 38 S CA -0.215 57.972 58.200 -0.022 0.000 0.926 38 S CB -0.460 62.721 63.200 -0.032 0.000 0.769 38 S HN 0.686 nan 8.310 nan 0.000 0.533 39 H N 3.447 122.475 119.070 -0.070 0.000 2.929 39 H HA 0.077 4.633 4.556 0.000 0.000 0.317 39 H C -1.791 173.497 175.328 -0.068 0.000 1.031 39 H CA -1.261 54.733 56.048 -0.089 0.000 1.466 39 H CB 1.294 30.984 29.762 -0.120 0.000 1.482 39 H HN 0.067 nan 8.280 nan 0.000 0.561 40 P HA -0.063 nan 4.420 nan 0.000 0.233 40 P C 0.532 177.934 177.300 0.171 0.000 1.167 40 P CA 0.705 63.846 63.100 0.069 0.000 0.770 40 P CB 0.489 32.188 31.700 -0.002 0.000 0.837 41 D N -0.562 120.078 120.400 0.401 0.000 2.358 41 D HA 0.211 4.852 4.640 0.000 0.000 0.224 41 D C 0.102 176.415 176.300 0.022 0.000 1.123 41 D CA 0.098 54.216 54.000 0.196 0.000 0.833 41 D CB -0.185 40.783 40.800 0.280 0.000 0.946 41 D HN 0.123 nan 8.370 nan 0.000 0.505 42 L N 0.185 121.421 121.223 0.022 0.000 2.388 42 L HA 0.477 4.817 4.340 0.000 0.000 0.264 42 L C -0.387 176.460 176.870 -0.039 0.000 0.998 42 L CA -1.012 53.797 54.840 -0.052 0.000 0.817 42 L CB 2.656 44.662 42.059 -0.088 0.000 1.338 42 L HN -0.323 nan 8.230 nan 0.000 0.414 43 K N 1.966 122.327 120.400 -0.064 0.000 2.535 43 K HA 0.556 4.876 4.320 0.000 0.000 0.253 43 K C -1.659 174.872 176.600 -0.115 0.000 0.953 43 K CA -0.476 55.760 56.287 -0.084 0.000 0.863 43 K CB 1.852 34.305 32.500 -0.078 0.000 1.111 43 K HN 0.357 nan 8.250 nan 0.000 0.431 44 V N 3.998 123.828 119.914 -0.141 0.000 2.383 44 V HA 0.256 4.376 4.120 0.000 0.000 0.275 44 V C 0.947 176.885 176.094 -0.259 0.000 1.036 44 V CA -0.166 62.032 62.300 -0.170 0.000 0.889 44 V CB 1.099 32.860 31.823 -0.104 0.000 0.985 44 V HN 0.985 nan 8.190 nan 0.000 0.459 45 A N 3.755 126.349 122.820 -0.377 0.000 2.081 45 A HA 0.641 4.961 4.320 0.000 0.000 0.214 45 A C 1.090 178.480 177.584 -0.324 0.000 1.158 45 A CA 1.043 52.829 52.037 -0.418 0.000 0.724 45 A CB -0.020 18.604 19.000 -0.626 0.000 0.826 45 A HN 1.259 nan 8.150 nan 0.000 0.463 46 G N -3.749 104.895 108.800 -0.259 0.000 2.325 46 G HA2 0.595 4.555 3.960 0.000 0.000 0.295 46 G HA3 0.595 4.555 3.960 0.000 0.000 0.295 46 G C -0.279 174.932 174.900 0.519 0.000 1.274 46 G CA 0.096 45.360 45.100 0.272 0.000 0.857 46 G HN 1.666 nan 8.290 nan 0.000 0.499 47 G N -1.973 107.118 108.800 0.484 0.000 2.352 47 G HA2 0.734 4.694 3.960 0.000 0.000 0.283 47 G HA3 0.734 4.694 3.960 0.000 0.000 0.283 47 G C -0.915 173.671 174.900 -0.523 0.000 1.308 47 G CA 1.024 46.038 45.100 -0.144 0.000 0.892 47 G HN 2.542 nan 8.290 nan 0.000 0.504 48 A N -1.260 121.035 122.820 -0.875 0.000 2.599 48 A HA 0.926 5.246 4.320 0.000 0.000 0.294 48 A C -0.537 176.675 177.584 -0.620 0.000 1.055 48 A CA 0.592 52.173 52.037 -0.760 0.000 0.683 48 A CB 1.283 19.605 19.000 -1.130 0.000 1.278 48 A HN 2.180 nan 8.150 nan 0.000 0.412 49 S N 1.099 116.535 115.700 -0.441 0.000 2.472 49 S HA 0.594 5.064 4.470 0.000 0.000 0.303 49 S C 0.353 174.776 174.600 -0.294 0.000 1.099 49 S CA -0.606 57.382 58.200 -0.355 0.000 1.077 49 S CB 0.487 63.495 63.200 -0.321 0.000 1.031 49 S HN 0.546 nan 8.310 nan 0.000 0.487 50 M N 3.997 123.433 119.600 -0.273 0.000 2.356 50 M HA 0.269 4.749 4.480 0.000 0.000 0.262 50 M C -0.344 175.633 176.300 -0.538 0.000 1.097 50 M CA 0.151 55.294 55.300 -0.262 0.000 0.991 50 M CB -0.082 32.457 32.600 -0.101 0.000 1.450 50 M HN 0.319 nan 8.290 nan 0.000 0.495 51 V N 2.918 122.491 119.914 -0.569 0.000 2.368 51 V HA 0.149 4.269 4.120 0.000 0.000 0.266 51 V C -1.439 174.247 176.094 -0.680 0.000 1.045 51 V CA -0.875 60.884 62.300 -0.902 0.000 0.899 51 V CB 0.964 32.455 31.823 -0.554 0.000 1.006 51 V HN 0.125 nan 8.190 nan 0.000 0.470 52 P HA -0.170 nan 4.420 nan 0.000 0.216 52 P C 1.554 178.705 177.300 -0.248 0.000 1.153 52 P CA 1.720 64.591 63.100 -0.380 0.000 0.858 52 P CB 0.198 31.740 31.700 -0.264 0.000 0.789 53 S N -2.337 113.219 115.700 -0.239 0.000 2.575 53 S HA 0.105 4.575 4.470 0.000 0.000 0.215 53 S C 0.453 174.974 174.600 -0.133 0.000 0.966 53 S CA -0.104 58.014 58.200 -0.137 0.000 0.911 53 S CB -0.518 62.637 63.200 -0.074 0.000 0.780 53 S HN 0.119 nan 8.310 nan 0.000 0.514 54 E N 1.625 121.715 120.200 -0.185 0.000 2.731 54 E HA 0.165 4.516 4.350 0.000 0.000 0.248 54 E C -0.081 176.411 176.600 -0.181 0.000 1.084 54 E CA -0.122 56.188 56.400 -0.150 0.000 0.776 54 E CB 1.253 30.873 29.700 -0.133 0.000 1.404 54 E HN 0.490 nan 8.360 nan 0.000 0.395 55 T N -1.054 113.409 114.554 -0.153 0.000 3.129 55 T HA 0.002 4.352 4.350 0.000 0.000 0.251 55 T C 0.694 175.287 174.700 -0.179 0.000 1.117 55 T CA -0.100 61.900 62.100 -0.166 0.000 1.034 55 T CB -0.010 68.785 68.868 -0.121 0.000 0.968 55 T HN 0.038 nan 8.240 nan 0.000 0.526 56 N N 2.768 121.369 118.700 -0.165 0.000 2.485 56 N HA 0.293 5.033 4.740 0.000 0.000 0.243 56 N C -1.892 173.436 175.510 -0.302 0.000 0.987 56 N CA -2.591 50.347 53.050 -0.186 0.000 0.940 56 N CB 2.048 40.493 38.487 -0.070 0.000 1.122 56 N HN 0.030 nan 8.380 nan 0.000 0.509 57 P HA 0.005 nan 4.420 nan 0.000 0.233 57 P C 0.230 177.201 177.300 -0.548 0.000 1.167 57 P CA 0.689 63.405 63.100 -0.640 0.000 0.770 57 P CB 0.010 31.166 31.700 -0.907 0.000 0.837 58 F N -0.332 119.579 119.950 -0.064 0.000 2.693 58 F HA 0.325 4.852 4.527 0.000 0.000 0.303 58 F C 1.243 177.020 175.800 -0.038 0.000 1.097 58 F CA -0.485 57.486 58.000 -0.050 0.000 1.330 58 F CB -0.370 38.602 39.000 -0.047 0.000 1.067 58 F HN -0.055 nan 8.300 nan 0.000 0.565 59 Q N 1.295 121.126 119.800 0.052 0.000 2.341 59 Q HA 0.224 4.564 4.340 0.000 0.000 0.268 59 Q C -1.421 174.580 176.000 0.002 0.000 1.013 59 Q CA -0.557 55.264 55.803 0.030 0.000 0.798 59 Q CB 1.152 29.894 28.738 0.008 0.000 1.253 59 Q HN 0.021 nan 8.270 nan 0.000 0.457 60 D N 3.271 123.684 120.400 0.022 0.000 2.454 60 D HA 0.161 4.801 4.640 0.000 0.000 0.225 60 D C -0.119 176.199 176.300 0.030 0.000 1.081 60 D CA -0.311 53.704 54.000 0.024 0.000 0.864 60 D CB 0.724 41.549 40.800 0.041 0.000 1.040 60 D HN 0.531 nan 8.370 nan 0.000 0.517 61 N N 3.063 121.776 118.700 0.020 0.000 2.461 61 N HA -0.083 4.657 4.740 0.000 0.000 0.188 61 N C 0.889 176.422 175.510 0.038 0.000 1.134 61 N CA 0.090 53.154 53.050 0.023 0.000 0.878 61 N CB 0.300 38.792 38.487 0.009 0.000 0.972 61 N HN 0.519 nan 8.380 nan 0.000 0.456 62 N N 0.497 119.231 118.700 0.057 0.000 2.571 62 N HA -0.099 4.641 4.740 0.000 0.000 0.195 62 N C 0.726 176.309 175.510 0.122 0.000 1.040 62 N CA 1.564 54.660 53.050 0.076 0.000 0.890 62 N CB 0.510 39.043 38.487 0.076 0.000 1.233 62 N HN 0.113 nan 8.380 nan 0.000 0.435 63 S N -1.582 114.202 115.700 0.139 0.000 1.613 63 S HA -0.185 4.285 4.470 0.000 0.000 0.248 63 S C 1.164 175.899 174.600 0.224 0.000 0.964 63 S CA 0.797 59.095 58.200 0.164 0.000 1.207 63 S CB -2.317 61.010 63.200 0.211 0.000 1.440 63 S HN 0.595 nan 8.310 nan 0.000 0.529 64 H N 1.934 121.101 119.070 0.161 0.000 2.326 64 H HA 0.080 4.636 4.556 0.000 0.000 0.301 64 H C 2.249 177.653 175.328 0.127 0.000 1.081 64 H CA 2.339 58.500 56.048 0.188 0.000 1.334 64 H CB -0.880 28.956 29.762 0.123 0.000 1.385 64 H HN 0.642 nan 8.280 nan 0.000 0.504 65 G N -0.427 108.502 108.800 0.216 0.000 2.422 65 G HA2 -0.242 3.719 3.960 0.000 0.000 0.218 65 G HA3 -0.242 3.719 3.960 0.000 0.000 0.218 65 G C 1.752 176.664 174.900 0.020 0.000 1.146 65 G CA 1.240 46.406 45.100 0.110 0.000 0.769 65 G HN 0.424 nan 8.290 nan 0.000 0.547 66 T N -0.451 114.113 114.554 0.017 0.000 2.821 66 T HA -0.081 4.269 4.350 0.000 0.000 0.267 66 T C 2.015 176.646 174.700 -0.116 0.000 1.046 66 T CA 1.121 63.192 62.100 -0.048 0.000 1.139 66 T CB -0.321 68.528 68.868 -0.033 0.000 0.871 66 T HN 0.388 nan 8.240 nan 0.000 0.454 67 H N 0.823 119.772 119.070 -0.202 0.000 2.326 67 H HA -0.013 4.543 4.556 0.000 0.000 0.301 67 H C 2.282 177.474 175.328 -0.226 0.000 1.081 67 H CA 1.366 57.245 56.048 -0.281 0.000 1.334 67 H CB -0.374 29.131 29.762 -0.428 0.000 1.385 67 H HN 0.135 nan 8.280 nan 0.000 0.504 68 V N 1.471 121.345 119.914 -0.068 0.000 2.282 68 V HA -0.309 3.811 4.120 0.000 0.000 0.249 68 V C 3.059 179.088 176.094 -0.107 0.000 1.057 68 V CA 1.778 64.024 62.300 -0.090 0.000 1.032 68 V CB -1.259 30.498 31.823 -0.110 0.000 0.645 68 V HN 0.577 nan 8.190 nan 0.000 0.447 69 A N 0.423 123.185 122.820 -0.098 0.000 1.902 69 A HA -0.118 4.202 4.320 0.000 0.000 0.217 69 A C 2.430 179.928 177.584 -0.143 0.000 1.181 69 A CA 1.989 53.971 52.037 -0.091 0.000 0.623 69 A CB -1.249 17.711 19.000 -0.067 0.000 0.818 69 A HN 0.552 nan 8.150 nan 0.000 0.443 70 G N -1.362 107.307 108.800 -0.218 0.000 2.432 70 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 70 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 70 G C 1.527 176.286 174.900 -0.235 0.000 1.135 70 G CA 1.615 46.566 45.100 -0.249 0.000 0.767 70 G HN 0.438 nan 8.290 nan 0.000 0.550 71 T N 0.740 115.131 114.554 -0.271 0.000 2.777 71 T HA -0.080 4.270 4.350 0.000 0.000 0.266 71 T C 2.599 177.159 174.700 -0.234 0.000 1.040 71 T CA 1.122 63.039 62.100 -0.305 0.000 1.141 71 T CB -0.174 68.475 68.868 -0.364 0.000 0.868 71 T HN 0.080 nan 8.240 nan 0.000 0.444 72 V N 0.993 120.812 119.914 -0.158 0.000 2.287 72 V HA -0.017 4.103 4.120 0.000 0.000 0.248 72 V C 1.958 178.013 176.094 -0.066 0.000 1.053 72 V CA 1.776 64.024 62.300 -0.087 0.000 1.027 72 V CB -0.573 31.227 31.823 -0.039 0.000 0.646 72 V HN 0.571 nan 8.190 nan 0.000 0.447 73 A N -1.521 121.251 122.820 -0.081 0.000 2.515 73 A HA 0.695 5.015 4.320 0.000 0.000 0.253 73 A C 0.515 178.051 177.584 -0.080 0.000 0.863 73 A CA 0.310 52.309 52.037 -0.062 0.000 1.124 73 A CB -0.304 18.673 19.000 -0.039 0.000 1.214 73 A HN 0.541 nan 8.150 nan 0.000 0.470 74 A N 0.522 123.281 122.820 -0.102 0.000 2.561 74 A HA 0.462 4.782 4.320 0.000 0.000 0.234 74 A C 0.430 177.973 177.584 -0.069 0.000 1.055 74 A CA 0.293 52.273 52.037 -0.095 0.000 0.756 74 A CB -0.179 18.763 19.000 -0.097 0.000 0.986 74 A HN 0.656 nan 8.150 nan 0.000 0.505 75 L N 1.633 122.824 121.223 -0.052 0.000 2.461 75 L HA 0.066 4.406 4.340 0.000 0.000 0.272 75 L C 0.832 177.668 176.870 -0.057 0.000 1.197 75 L CA -0.353 54.456 54.840 -0.051 0.000 0.836 75 L CB 0.207 42.248 42.059 -0.031 0.000 1.105 75 L HN 0.812 nan 8.230 nan 0.000 0.477 76 N N 2.633 121.285 118.700 -0.080 0.000 2.415 76 N HA 0.174 4.915 4.740 0.000 0.000 0.246 76 N C -0.855 174.619 175.510 -0.060 0.000 1.078 76 N CA -0.143 52.855 53.050 -0.087 0.000 0.942 76 N CB -0.027 38.379 38.487 -0.135 0.000 1.140 76 N HN 0.735 nan 8.380 nan 0.000 0.501 77 N N -0.276 118.399 118.700 -0.043 0.000 3.622 77 N HA 0.180 4.920 4.740 0.000 0.000 0.352 77 N C -0.648 174.846 175.510 -0.027 0.000 1.559 77 N CA -0.424 52.608 53.050 -0.031 0.000 0.801 77 N CB -0.228 38.248 38.487 -0.018 0.000 2.399 77 N HN 0.090 nan 8.380 nan 0.000 0.545 78 S N -1.203 114.485 115.700 -0.020 0.000 2.575 78 S HA 0.451 4.922 4.470 0.000 0.000 0.237 78 S C 0.405 174.991 174.600 -0.024 0.000 0.975 78 S CA -0.604 57.583 58.200 -0.022 0.000 0.960 78 S CB -1.399 61.790 63.200 -0.018 0.000 0.822 78 S HN 0.619 nan 8.310 nan 0.000 0.472 79 I N -3.841 116.718 120.570 -0.018 0.000 2.934 79 I HA 0.883 5.053 4.170 0.000 0.000 0.306 79 I C 0.734 176.812 176.117 -0.064 0.000 1.110 79 I CA -0.485 60.803 61.300 -0.020 0.000 1.019 79 I CB 1.316 39.343 38.000 0.046 0.000 1.227 79 I HN 0.266 nan 8.210 nan 0.000 0.434 80 G N 2.955 111.628 108.800 -0.212 0.000 2.583 80 G HA2 -0.166 3.794 3.960 0.000 0.000 0.292 80 G HA3 -0.166 3.794 3.960 0.000 0.000 0.292 80 G C 0.006 174.677 174.900 -0.381 0.000 1.203 80 G CA 0.733 45.483 45.100 -0.582 0.000 0.987 80 G HN 1.786 nan 8.290 nan 0.000 0.554 81 V N -1.854 117.936 119.914 -0.207 0.000 3.093 81 V HA 0.876 4.996 4.120 0.000 0.000 0.320 81 V C 0.234 176.292 176.094 -0.060 0.000 1.093 81 V CA -0.497 61.733 62.300 -0.117 0.000 1.016 81 V CB 1.706 33.479 31.823 -0.083 0.000 1.096 81 V HN 1.541 nan 8.190 nan 0.000 0.452 82 L N 2.116 123.309 121.223 -0.050 0.000 2.317 82 L HA 0.897 5.238 4.340 0.000 0.000 0.281 82 L C 0.550 177.399 176.870 -0.035 0.000 1.024 82 L CA 0.368 55.187 54.840 -0.035 0.000 0.810 82 L CB 1.010 43.068 42.059 -0.003 0.000 1.240 82 L HN 1.079 nan 8.230 nan 0.000 0.427 83 G N 3.089 111.860 108.800 -0.047 0.000 2.537 83 G HA2 0.408 4.368 3.960 0.000 0.000 0.273 83 G HA3 0.408 4.368 3.960 0.000 0.000 0.273 83 G C 0.770 175.684 174.900 0.024 0.000 1.189 83 G CA -0.255 44.813 45.100 -0.054 0.000 0.881 83 G HN 0.612 nan 8.290 nan 0.000 0.535 84 V N 1.031 120.945 119.914 -0.001 0.000 2.287 84 V HA -0.063 4.057 4.120 0.000 0.000 0.248 84 V C 2.042 178.249 176.094 0.189 0.000 1.053 84 V CA 2.381 64.730 62.300 0.081 0.000 1.027 84 V CB -0.566 31.260 31.823 0.005 0.000 0.646 84 V HN 0.862 nan 8.190 nan 0.000 0.447 85 A N 0.068 122.936 122.820 0.081 0.000 3.105 85 A HA 0.527 4.847 4.320 0.000 0.000 0.336 85 A C -1.429 176.152 177.584 -0.005 0.000 1.042 85 A CA -0.923 51.154 52.037 0.068 0.000 0.851 85 A CB 0.381 19.416 19.000 0.058 0.000 1.068 85 A HN 0.342 nan 8.150 nan 0.000 0.477 86 P HA -0.055 nan 4.420 nan 0.000 0.230 86 P C 0.855 178.109 177.300 -0.077 0.000 1.158 86 P CA 1.084 64.126 63.100 -0.096 0.000 0.769 86 P CB 0.355 31.953 31.700 -0.170 0.000 0.807 87 S N -0.889 114.774 115.700 -0.061 0.000 2.557 87 S HA 0.340 4.810 4.470 0.000 0.000 0.223 87 S C 1.080 175.674 174.600 -0.010 0.000 0.969 87 S CA -0.362 57.815 58.200 -0.039 0.000 0.927 87 S CB -0.154 63.024 63.200 -0.036 0.000 0.806 87 S HN 0.202 nan 8.310 nan 0.000 0.489 88 A N 1.673 124.494 122.820 0.003 0.000 2.425 88 A HA 0.448 4.768 4.320 0.000 0.000 0.242 88 A C 0.392 177.992 177.584 0.027 0.000 1.077 88 A CA -0.145 51.912 52.037 0.033 0.000 0.781 88 A CB 0.178 19.206 19.000 0.046 0.000 1.020 88 A HN 0.256 nan 8.150 nan 0.000 0.494 89 S N 0.884 116.630 115.700 0.076 0.000 2.416 89 S HA 0.345 4.816 4.470 0.000 0.000 0.287 89 S C -0.359 174.279 174.600 0.064 0.000 1.139 89 S CA -0.252 57.982 58.200 0.058 0.000 1.058 89 S CB 0.059 63.384 63.200 0.208 0.000 0.967 89 S HN 0.561 nan 8.310 nan 0.000 0.495 90 L N 5.332 126.479 121.223 -0.127 0.000 2.275 90 L HA 0.501 4.841 4.340 0.000 0.000 0.288 90 L C -1.480 175.239 176.870 -0.251 0.000 1.046 90 L CA -0.276 54.525 54.840 -0.065 0.000 0.805 90 L CB 0.127 42.147 42.059 -0.064 0.000 1.193 90 L HN 0.517 nan 8.230 nan 0.000 0.426 91 Y N 3.822 124.194 120.300 0.121 0.000 2.341 91 Y HA 0.658 5.208 4.550 0.000 0.000 0.338 91 Y C 0.382 176.328 175.900 0.077 0.000 0.965 91 Y CA -0.853 57.341 58.100 0.156 0.000 1.108 91 Y CB 1.754 40.374 38.460 0.267 0.000 1.180 91 Y HN 0.709 nan 8.280 nan 0.000 0.458 92 A N 3.529 126.437 122.820 0.147 0.000 2.343 92 A HA 0.555 4.875 4.320 0.000 0.000 0.305 92 A C -0.774 176.699 177.584 -0.184 0.000 1.308 92 A CA -0.443 51.596 52.037 0.003 0.000 0.949 92 A CB -0.345 18.656 19.000 0.003 0.000 1.148 92 A HN 0.553 nan 8.150 nan 0.000 0.545 93 V N 4.750 124.576 119.914 -0.146 0.000 2.257 93 V HA 0.190 4.310 4.120 0.000 0.000 0.269 93 V C 0.424 176.417 176.094 -0.169 0.000 1.040 93 V CA -0.508 61.639 62.300 -0.255 0.000 0.813 93 V CB 0.741 32.483 31.823 -0.135 0.000 1.065 93 V HN 0.864 nan 8.190 nan 0.000 0.457 94 K N 3.586 123.846 120.400 -0.234 0.000 2.316 94 K HA 0.356 4.676 4.320 0.000 0.000 0.289 94 K C 0.567 177.098 176.600 -0.115 0.000 1.070 94 K CA -0.086 56.107 56.287 -0.157 0.000 0.928 94 K CB 1.246 33.621 32.500 -0.208 0.000 1.039 94 K HN 0.574 nan 8.250 nan 0.000 0.480 95 V N 2.613 122.519 119.914 -0.015 0.000 3.398 95 V HA 0.306 4.426 4.120 0.000 0.000 0.298 95 V C -0.204 176.018 176.094 0.214 0.000 1.496 95 V CA -0.406 61.949 62.300 0.091 0.000 1.044 95 V CB -0.061 31.834 31.823 0.121 0.000 0.880 95 V HN 0.486 nan 8.190 nan 0.000 0.443 96 L N 1.703 122.999 121.223 0.122 0.000 2.346 96 L HA 0.890 5.230 4.340 0.000 0.000 0.276 96 L C 0.901 177.830 176.870 0.099 0.000 1.006 96 L CA -0.280 54.648 54.840 0.146 0.000 0.817 96 L CB 1.574 43.669 42.059 0.060 0.000 1.272 96 L HN 0.235 nan 8.230 nan 0.000 0.421 97 G N 0.580 109.470 108.800 0.150 0.000 2.535 97 G HA2 0.393 4.354 3.960 0.000 0.000 0.282 97 G HA3 0.393 4.354 3.960 0.000 0.000 0.282 97 G C 0.989 175.918 174.900 0.047 0.000 1.350 97 G CA 0.161 45.307 45.100 0.076 0.000 1.039 97 G HN 0.796 nan 8.290 nan 0.000 0.509 98 A N -0.093 122.745 122.820 0.030 0.000 1.958 98 A HA -0.151 4.170 4.320 0.000 0.000 0.221 98 A C 1.871 179.469 177.584 0.023 0.000 1.178 98 A CA 2.461 54.512 52.037 0.025 0.000 0.642 98 A CB -0.544 18.467 19.000 0.018 0.000 0.816 98 A HN 0.667 nan 8.150 nan 0.000 0.453 99 D N -2.222 118.194 120.400 0.028 0.000 2.336 99 D HA 0.285 4.925 4.640 0.000 0.000 0.229 99 D C 1.124 177.419 176.300 -0.007 0.000 1.061 99 D CA 0.903 54.910 54.000 0.012 0.000 0.875 99 D CB -0.703 40.107 40.800 0.017 0.000 0.904 99 D HN 0.873 nan 8.370 nan 0.000 0.525 100 G N -0.231 108.564 108.800 -0.008 0.000 2.159 100 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 100 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 100 G C 0.251 175.123 174.900 -0.047 0.000 0.977 100 G CA 0.458 45.523 45.100 -0.057 0.000 0.652 100 G HN 0.951 nan 8.290 nan 0.000 0.531 101 S N -0.956 114.748 115.700 0.008 0.000 2.566 101 S HA 0.930 5.400 4.470 0.000 0.000 0.298 101 S C -0.024 174.615 174.600 0.065 0.000 1.083 101 S CA 0.225 58.426 58.200 0.001 0.000 0.978 101 S CB 2.801 65.990 63.200 -0.018 0.000 1.073 101 S HN 1.821 nan 8.310 nan 0.000 0.491 102 G N 0.715 109.503 108.800 -0.020 0.000 2.690 102 G HA2 0.538 4.499 3.960 0.000 0.000 0.293 102 G HA3 0.538 4.499 3.960 0.000 0.000 0.293 102 G C -1.429 173.200 174.900 -0.452 0.000 1.399 102 G CA -0.759 44.288 45.100 -0.087 0.000 0.890 102 G HN 0.605 nan 8.290 nan 0.000 0.485 103 Q N -0.243 118.844 119.800 -1.189 0.000 2.354 103 Q HA 0.165 4.505 4.340 0.000 0.000 0.244 103 Q C 0.645 176.444 176.000 -0.335 0.000 0.969 103 Q CA -0.377 54.923 55.803 -0.838 0.000 0.885 103 Q CB 0.999 28.952 28.738 -1.308 0.000 1.241 103 Q HN 0.620 nan 8.270 nan 0.000 0.461 104 Y N 0.751 120.881 120.300 -0.283 0.000 2.165 104 Y HA -0.284 4.267 4.550 0.000 0.000 0.286 104 Y C 2.522 178.389 175.900 -0.054 0.000 1.155 104 Y CA 1.872 59.900 58.100 -0.120 0.000 1.164 104 Y CB -0.507 37.903 38.460 -0.083 0.000 0.978 104 Y HN 0.694 nan 8.280 nan 0.000 0.513 105 S N -1.254 114.495 115.700 0.080 0.000 2.399 105 S HA -0.195 4.275 4.470 0.000 0.000 0.231 105 S C 1.741 176.496 174.600 0.259 0.000 1.022 105 S CA 1.152 59.435 58.200 0.138 0.000 0.983 105 S CB -0.842 62.438 63.200 0.133 0.000 0.803 105 S HN 0.468 nan 8.310 nan 0.000 0.480 106 W N 1.253 122.580 121.300 0.045 0.000 2.381 106 W HA 0.233 4.893 4.660 0.000 0.000 0.301 106 W C 2.027 178.550 176.519 0.007 0.000 1.205 106 W CA -0.791 56.564 57.345 0.016 0.000 1.285 106 W CB -1.395 28.065 29.460 0.000 0.000 1.133 106 W HN 0.305 nan 8.180 nan 0.000 0.521 107 I N 0.198 120.887 120.570 0.198 0.000 2.226 107 I HA -0.262 3.908 4.170 0.000 0.000 0.245 107 I C 2.356 178.531 176.117 0.097 0.000 1.100 107 I CA 1.392 62.748 61.300 0.093 0.000 1.374 107 I CB -1.014 36.969 38.000 -0.029 0.000 1.057 107 I HN -0.164 nan 8.210 nan 0.000 0.413 108 I N 0.334 120.967 120.570 0.105 0.000 2.226 108 I HA -0.294 3.876 4.170 0.000 0.000 0.245 108 I C 2.074 178.262 176.117 0.117 0.000 1.100 108 I CA 1.098 62.459 61.300 0.102 0.000 1.374 108 I CB -0.513 37.549 38.000 0.103 0.000 1.057 108 I HN 0.271 nan 8.210 nan 0.000 0.413 109 N N 1.149 119.934 118.700 0.141 0.000 2.149 109 N HA -0.134 4.606 4.740 0.000 0.000 0.188 109 N C 1.879 177.484 175.510 0.157 0.000 1.019 109 N CA 1.596 54.731 53.050 0.141 0.000 0.857 109 N CB -0.727 37.842 38.487 0.137 0.000 0.997 109 N HN 0.444 nan 8.380 nan 0.000 0.426 110 G N 1.008 109.890 108.800 0.137 0.000 2.402 110 G HA2 -0.129 3.832 3.960 0.000 0.000 0.216 110 G HA3 -0.129 3.832 3.960 0.000 0.000 0.216 110 G C 1.661 176.678 174.900 0.196 0.000 1.162 110 G CA 0.303 45.485 45.100 0.137 0.000 0.777 110 G HN 0.263 nan 8.290 nan 0.000 0.539 111 I N 0.660 121.316 120.570 0.144 0.000 2.226 111 I HA -0.137 4.033 4.170 0.000 0.000 0.245 111 I C 2.729 178.920 176.117 0.124 0.000 1.100 111 I CA 1.017 62.393 61.300 0.125 0.000 1.374 111 I CB -0.112 37.941 38.000 0.088 0.000 1.057 111 I HN 0.113 nan 8.210 nan 0.000 0.413 112 E N -0.080 120.194 120.200 0.124 0.000 2.077 112 E HA -0.271 4.080 4.350 0.000 0.000 0.193 112 E C 1.835 178.501 176.600 0.110 0.000 0.989 112 E CA 1.379 57.836 56.400 0.095 0.000 0.800 112 E CB -0.396 29.357 29.700 0.088 0.000 0.746 112 E HN 0.624 nan 8.360 nan 0.000 0.452 113 W N 1.766 123.067 121.300 0.002 0.000 2.335 113 W HA -0.231 4.429 4.660 0.000 0.000 0.311 113 W C 2.449 178.952 176.519 -0.027 0.000 1.213 113 W CA 2.548 59.888 57.345 -0.008 0.000 1.274 113 W CB -0.242 29.215 29.460 -0.004 0.000 1.148 113 W HN 0.066 nan 8.180 nan 0.000 0.498 114 A N 0.279 123.279 122.820 0.299 0.000 1.902 114 A HA -0.196 4.124 4.320 0.000 0.000 0.217 114 A C 1.958 179.481 177.584 -0.102 0.000 1.181 114 A CA 2.030 54.145 52.037 0.129 0.000 0.623 114 A CB -1.012 18.108 19.000 0.200 0.000 0.818 114 A HN 0.411 nan 8.150 nan 0.000 0.443 115 I N -0.244 120.291 120.570 -0.059 0.000 2.179 115 I HA -0.271 3.899 4.170 0.000 0.000 0.242 115 I C 2.928 178.947 176.117 -0.164 0.000 1.088 115 I CA 1.147 62.396 61.300 -0.085 0.000 1.357 115 I CB -0.364 37.613 38.000 -0.039 0.000 1.051 115 I HN 0.338 nan 8.210 nan 0.000 0.409 116 A N 0.298 122.990 122.820 -0.214 0.000 2.019 116 A HA -0.147 4.173 4.320 0.000 0.000 0.219 116 A C 1.786 179.138 177.584 -0.387 0.000 1.164 116 A CA 1.515 53.392 52.037 -0.265 0.000 0.644 116 A CB -0.512 18.334 19.000 -0.256 0.000 0.805 116 A HN 0.480 nan 8.150 nan 0.000 0.449 117 N N 0.341 118.690 118.700 -0.584 0.000 2.251 117 N HA 0.010 4.750 4.740 0.000 0.000 0.217 117 N C -0.677 174.566 175.510 -0.445 0.000 1.124 117 N CA 0.009 52.658 53.050 -0.669 0.000 0.843 117 N CB 0.120 37.803 38.487 -1.339 0.000 1.024 117 N HN 0.374 nan 8.380 nan 0.000 0.501 118 N N 0.935 119.456 118.700 -0.298 0.000 2.740 118 N HA -0.152 4.588 4.740 0.000 0.000 0.248 118 N C -0.378 175.027 175.510 -0.175 0.000 1.062 118 N CA 0.692 53.630 53.050 -0.188 0.000 0.704 118 N CB -0.998 37.403 38.487 -0.143 0.000 0.968 118 N HN 0.312 nan 8.380 nan 0.000 0.547 119 M N 0.523 120.011 119.600 -0.187 0.000 2.245 119 M HA 0.043 4.523 4.480 0.000 0.000 0.344 119 M C 1.537 177.813 176.300 -0.040 0.000 1.170 119 M CA 0.513 55.740 55.300 -0.121 0.000 1.135 119 M CB 0.309 32.875 32.600 -0.058 0.000 1.574 119 M HN 0.023 nan 8.290 nan 0.000 0.452 120 D N 1.219 121.618 120.400 -0.001 0.000 2.271 120 D HA 0.098 4.739 4.640 0.000 0.000 0.206 120 D C 0.052 176.379 176.300 0.045 0.000 0.967 120 D CA 0.916 54.932 54.000 0.027 0.000 0.867 120 D CB 0.702 41.528 40.800 0.044 0.000 0.960 120 D HN 0.288 nan 8.370 nan 0.000 0.509 121 V N 1.368 121.316 119.914 0.057 0.000 2.760 121 V HA 0.382 4.502 4.120 0.000 0.000 0.309 121 V C -0.403 175.739 176.094 0.080 0.000 1.077 121 V CA -0.757 61.585 62.300 0.070 0.000 0.910 121 V CB 2.947 34.816 31.823 0.077 0.000 1.008 121 V HN -0.131 nan 8.190 nan 0.000 0.424 122 I N 3.235 123.852 120.570 0.078 0.000 2.441 122 I HA 0.453 4.623 4.170 0.000 0.000 0.295 122 I C -0.387 175.780 176.117 0.083 0.000 0.994 122 I CA -0.431 60.922 61.300 0.089 0.000 1.144 122 I CB 1.988 40.039 38.000 0.086 0.000 1.314 122 I HN 0.690 nan 8.210 nan 0.000 0.445 123 N N 6.511 125.263 118.700 0.087 0.000 2.392 123 N HA 0.536 5.276 4.740 0.000 0.000 0.283 123 N C -1.225 174.335 175.510 0.083 0.000 1.003 123 N CA -0.451 52.646 53.050 0.079 0.000 0.892 123 N CB 1.196 39.725 38.487 0.070 0.000 1.193 123 N HN 0.499 nan 8.380 nan 0.000 0.487 124 M N 2.435 122.084 119.600 0.081 0.000 2.016 124 M HA 0.215 4.695 4.480 0.000 0.000 0.315 124 M C -0.521 175.832 176.300 0.090 0.000 0.930 124 M CA -0.394 54.954 55.300 0.081 0.000 0.899 124 M CB 1.263 33.904 32.600 0.068 0.000 1.401 124 M HN 0.442 nan 8.290 nan 0.000 0.386 125 S N 4.398 120.175 115.700 0.129 0.000 3.983 125 S HA 0.402 4.872 4.470 0.000 0.000 0.194 125 S C -0.538 174.164 174.600 0.170 0.000 1.464 125 S CA -0.418 57.887 58.200 0.175 0.000 1.021 125 S CB -0.932 62.407 63.200 0.231 0.000 1.424 125 S HN 0.526 nan 8.310 nan 0.000 0.473 126 L N -2.186 119.081 121.223 0.073 0.000 2.720 126 L HA 1.077 5.417 4.340 0.000 0.000 0.261 126 L C -0.364 176.499 176.870 -0.012 0.000 1.046 126 L CA -0.854 53.990 54.840 0.007 0.000 0.886 126 L CB 0.825 42.879 42.059 -0.008 0.000 1.493 126 L HN 0.151 nan 8.230 nan 0.000 0.407 127 G N -1.913 106.864 108.800 -0.040 0.000 2.466 127 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 127 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 127 G C -1.425 173.462 174.900 -0.022 0.000 1.460 127 G CA -0.026 45.056 45.100 -0.030 0.000 0.791 127 G HN 1.279 nan 8.290 nan 0.000 0.505 128 G N -0.970 107.851 108.800 0.035 0.000 2.692 128 G HA2 0.743 4.703 3.960 0.000 0.000 0.291 128 G HA3 0.743 4.703 3.960 0.000 0.000 0.291 128 G C -2.106 172.904 174.900 0.184 0.000 1.423 128 G CA -0.718 44.441 45.100 0.098 0.000 0.843 128 G HN 0.447 nan 8.290 nan 0.000 0.486 129 P HA 0.097 nan 4.420 nan 0.000 0.236 129 P C 0.421 177.879 177.300 0.263 0.000 1.177 129 P CA 0.403 63.613 63.100 0.182 0.000 0.773 129 P CB 0.476 32.232 31.700 0.094 0.000 0.878 130 S N -0.813 114.983 115.700 0.160 0.000 2.600 130 S HA 0.678 5.148 4.470 0.000 0.000 0.300 130 S C 0.455 174.796 174.600 -0.432 0.000 1.087 130 S CA -0.623 57.515 58.200 -0.104 0.000 0.965 130 S CB 2.023 65.153 63.200 -0.116 0.000 1.089 130 S HN 0.117 nan 8.310 nan 0.000 0.496 131 G N 0.678 108.829 108.800 -1.081 0.000 2.642 131 G HA2 0.712 4.672 3.960 0.000 0.000 0.291 131 G HA3 0.712 4.672 3.960 0.000 0.000 0.291 131 G C -0.649 174.147 174.900 -0.173 0.000 1.345 131 G CA -0.590 44.056 45.100 -0.756 0.000 1.043 131 G HN 1.043 nan 8.290 nan 0.000 0.528 132 S N -2.625 113.121 115.700 0.076 0.000 2.556 132 S HA 0.592 5.062 4.470 0.000 0.000 0.271 132 S C 0.933 175.566 174.600 0.056 0.000 1.135 132 S CA 0.384 58.594 58.200 0.017 0.000 0.858 132 S CB 1.452 64.646 63.200 -0.010 0.000 1.114 132 S HN 1.542 nan 8.310 nan 0.000 0.468 133 A N 2.030 124.851 122.820 0.002 0.000 1.917 133 A HA 0.115 4.435 4.320 0.000 0.000 0.219 133 A C 2.293 179.863 177.584 -0.024 0.000 1.182 133 A CA 2.319 54.346 52.037 -0.017 0.000 0.633 133 A CB -1.578 17.410 19.000 -0.019 0.000 0.819 133 A HN 1.643 nan 8.150 nan 0.000 0.448 134 A N -0.953 121.872 122.820 0.008 0.000 1.930 134 A HA 0.056 4.376 4.320 0.000 0.000 0.217 134 A C 2.117 179.720 177.584 0.031 0.000 1.175 134 A CA 1.616 53.664 52.037 0.019 0.000 0.627 134 A CB -0.506 18.517 19.000 0.039 0.000 0.815 134 A HN 0.653 nan 8.150 nan 0.000 0.443 135 L N -0.034 121.242 121.223 0.088 0.000 2.027 135 L HA -0.075 4.265 4.340 0.000 0.000 0.206 135 L C 2.275 179.110 176.870 -0.058 0.000 1.074 135 L CA 2.536 57.445 54.840 0.115 0.000 0.745 135 L CB -0.534 41.699 42.059 0.291 0.000 0.898 135 L HN 0.426 nan 8.230 nan 0.000 0.433 136 K N -0.688 119.538 120.400 -0.289 0.000 2.057 136 K HA -0.176 4.144 4.320 0.000 0.000 0.207 136 K C 1.979 178.377 176.600 -0.336 0.000 1.049 136 K CA 1.331 57.159 56.287 -0.765 0.000 0.931 136 K CB -0.236 31.752 32.500 -0.854 0.000 0.714 136 K HN 0.453 nan 8.250 nan 0.000 0.440 137 A N 0.931 123.648 122.820 -0.172 0.000 1.933 137 A HA -0.123 4.197 4.320 0.000 0.000 0.218 137 A C 2.277 179.823 177.584 -0.064 0.000 1.175 137 A CA 1.896 53.876 52.037 -0.096 0.000 0.628 137 A CB -0.695 18.274 19.000 -0.052 0.000 0.814 137 A HN 0.490 nan 8.150 nan 0.000 0.444 138 A N -0.082 122.713 122.820 -0.043 0.000 1.873 138 A HA 0.031 4.351 4.320 0.000 0.000 0.215 138 A C 2.337 179.916 177.584 -0.007 0.000 1.186 138 A CA 2.131 54.165 52.037 -0.005 0.000 0.616 138 A CB -1.241 17.776 19.000 0.027 0.000 0.823 138 A HN 1.104 nan 8.150 nan 0.000 0.442 139 V N -1.581 118.319 119.914 -0.023 0.000 2.427 139 V HA -0.192 3.929 4.120 0.000 0.000 0.248 139 V C 1.742 177.826 176.094 -0.017 0.000 1.051 139 V CA 2.349 64.650 62.300 0.002 0.000 1.048 139 V CB -1.057 30.795 31.823 0.048 0.000 0.666 139 V HN 0.370 nan 8.190 nan 0.000 0.456 140 D N 0.698 121.061 120.400 -0.063 0.000 2.144 140 D HA -0.150 4.490 4.640 0.000 0.000 0.199 140 D C 2.104 178.390 176.300 -0.025 0.000 0.984 140 D CA 1.949 55.921 54.000 -0.047 0.000 0.834 140 D CB -0.251 40.506 40.800 -0.072 0.000 0.955 140 D HN 0.612 nan 8.370 nan 0.000 0.465 141 K N 0.645 121.031 120.400 -0.024 0.000 2.057 141 K HA -0.064 4.256 4.320 0.000 0.000 0.206 141 K C 2.018 178.614 176.600 -0.005 0.000 1.050 141 K CA 1.144 57.423 56.287 -0.014 0.000 0.935 141 K CB -0.015 32.478 32.500 -0.011 0.000 0.715 141 K HN 0.014 nan 8.250 nan 0.000 0.439 142 A N 0.806 123.627 122.820 0.002 0.000 1.883 142 A HA -0.127 4.193 4.320 0.000 0.000 0.217 142 A C 2.243 179.833 177.584 0.010 0.000 1.186 142 A CA 1.772 53.815 52.037 0.010 0.000 0.624 142 A CB -0.718 18.297 19.000 0.025 0.000 0.822 142 A HN 0.183 nan 8.150 nan 0.000 0.444 143 V N -0.193 119.728 119.914 0.012 0.000 2.343 143 V HA -0.231 3.889 4.120 0.000 0.000 0.247 143 V C 3.039 179.137 176.094 0.007 0.000 1.051 143 V CA 1.867 64.175 62.300 0.014 0.000 1.036 143 V CB -1.218 30.616 31.823 0.017 0.000 0.654 143 V HN 0.619 nan 8.190 nan 0.000 0.451 144 A N -0.458 122.362 122.820 0.000 0.000 2.024 144 A HA -0.184 4.136 4.320 0.000 0.000 0.220 144 A C 2.298 179.880 177.584 -0.003 0.000 1.164 144 A CA 2.125 54.160 52.037 -0.002 0.000 0.643 144 A CB -0.471 18.525 19.000 -0.007 0.000 0.806 144 A HN 0.528 nan 8.150 nan 0.000 0.451 145 S N -1.891 113.807 115.700 -0.004 0.000 2.593 145 S HA 0.376 4.846 4.470 0.000 0.000 0.217 145 S C 1.319 175.917 174.600 -0.003 0.000 0.966 145 S CA 0.770 58.965 58.200 -0.008 0.000 0.914 145 S CB 0.233 63.423 63.200 -0.016 0.000 0.776 145 S HN 1.572 nan 8.310 nan 0.000 0.523 146 G N 0.783 109.586 108.800 0.005 0.000 2.179 146 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 146 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 146 G C 0.034 174.947 174.900 0.021 0.000 0.990 146 G CA -0.207 44.902 45.100 0.014 0.000 0.646 146 G HN 0.376 nan 8.290 nan 0.000 0.517 147 V N 1.387 121.312 119.914 0.018 0.000 2.546 147 V HA 0.500 4.620 4.120 0.000 0.000 0.284 147 V C 1.116 177.232 176.094 0.037 0.000 1.050 147 V CA -0.678 61.638 62.300 0.026 0.000 0.981 147 V CB 1.805 33.642 31.823 0.023 0.000 0.990 147 V HN 0.221 nan 8.190 nan 0.000 0.474 148 V N 5.815 125.757 119.914 0.047 0.000 2.455 148 V HA 0.196 4.316 4.120 0.000 0.000 0.273 148 V C 0.103 176.230 176.094 0.055 0.000 1.045 148 V CA -0.084 62.248 62.300 0.052 0.000 0.976 148 V CB 1.257 33.117 31.823 0.062 0.000 0.993 148 V HN 0.624 nan 8.190 nan 0.000 0.475 149 V N 6.437 126.384 119.914 0.055 0.000 2.384 149 V HA 0.520 4.640 4.120 0.000 0.000 0.287 149 V C -0.164 175.967 176.094 0.063 0.000 1.020 149 V CA -0.479 61.858 62.300 0.062 0.000 0.850 149 V CB 1.807 33.669 31.823 0.064 0.000 0.987 149 V HN 0.593 nan 8.190 nan 0.000 0.436 150 V N 3.588 123.541 119.914 0.066 0.000 2.656 150 V HA 0.960 5.080 4.120 0.000 0.000 0.307 150 V C 0.095 176.228 176.094 0.064 0.000 1.051 150 V CA -0.405 61.932 62.300 0.062 0.000 0.893 150 V CB 1.774 33.635 31.823 0.064 0.000 0.999 150 V HN 1.044 nan 8.190 nan 0.000 0.426 151 A N 2.805 125.658 122.820 0.056 0.000 2.556 151 A HA 0.953 5.273 4.320 0.000 0.000 0.294 151 A C -0.164 177.447 177.584 0.045 0.000 1.091 151 A CA -0.308 51.761 52.037 0.053 0.000 0.704 151 A CB 1.595 20.623 19.000 0.046 0.000 1.300 151 A HN 1.574 nan 8.150 nan 0.000 0.406 152 A N 0.270 123.122 122.820 0.053 0.000 2.511 152 A HA 0.493 4.813 4.320 0.000 0.000 0.242 152 A C 1.323 178.916 177.584 0.014 0.000 1.069 152 A CA 0.467 52.535 52.037 0.053 0.000 0.763 152 A CB -0.107 18.937 19.000 0.073 0.000 1.001 152 A HN 2.160 nan 8.150 nan 0.000 0.498 153 A N 2.172 124.996 122.820 0.006 0.000 2.066 153 A HA 0.469 4.789 4.320 0.000 0.000 0.218 153 A C 1.435 178.991 177.584 -0.047 0.000 1.157 153 A CA 1.528 53.540 52.037 -0.042 0.000 0.670 153 A CB -0.780 18.186 19.000 -0.056 0.000 0.804 153 A HN 2.820 nan 8.150 nan 0.000 0.453 154 G N -1.609 107.193 108.800 0.003 0.000 2.459 154 G HA2 0.060 4.020 3.960 0.000 0.000 0.685 154 G HA3 0.060 4.020 3.960 0.000 0.000 0.685 154 G C -0.892 174.048 174.900 0.066 0.000 1.303 154 G CA -0.292 44.813 45.100 0.009 0.000 0.907 154 G HN 0.164 nan 8.290 nan 0.000 0.632 155 N N 0.416 119.155 118.700 0.065 0.000 2.535 155 N HA 0.239 4.979 4.740 0.000 0.000 0.294 155 N C 0.813 176.391 175.510 0.112 0.000 1.408 155 N CA -0.270 52.867 53.050 0.144 0.000 0.927 155 N CB 1.029 39.511 38.487 -0.008 0.000 1.276 155 N HN 0.519 nan 8.380 nan 0.000 0.505 156 E N -0.127 120.114 120.200 0.069 0.000 2.479 156 E HA 0.174 4.524 4.350 0.000 0.000 0.193 156 E C 1.300 177.932 176.600 0.053 0.000 1.049 156 E CA -0.122 56.304 56.400 0.044 0.000 0.870 156 E CB 0.244 29.951 29.700 0.012 0.000 0.944 156 E HN 0.429 nan 8.360 nan 0.000 0.492 157 G N 1.643 110.482 108.800 0.065 0.000 2.552 157 G HA2 -0.314 3.646 3.960 0.000 0.000 0.265 157 G HA3 -0.314 3.646 3.960 0.000 0.000 0.265 157 G C 0.298 175.228 174.900 0.050 0.000 1.234 157 G CA 0.374 45.507 45.100 0.055 0.000 0.944 157 G HN 0.339 nan 8.290 nan 0.000 0.568 158 T N -3.220 111.384 114.554 0.084 0.000 2.943 158 T HA 0.690 5.040 4.350 0.000 0.000 0.284 158 T C 0.181 174.945 174.700 0.107 0.000 1.015 158 T CA 0.556 62.737 62.100 0.135 0.000 1.042 158 T CB 2.040 71.040 68.868 0.220 0.000 1.055 158 T HN 1.885 nan 8.240 nan 0.000 0.500 159 S N 1.066 116.840 115.700 0.124 0.000 2.440 159 S HA 0.554 5.024 4.470 0.000 0.000 0.142 159 S C 0.867 175.526 174.600 0.099 0.000 1.578 159 S CA 0.254 58.508 58.200 0.089 0.000 1.260 159 S CB -0.921 62.318 63.200 0.066 0.000 1.407 159 S HN 1.758 nan 8.310 nan 0.000 0.392 160 G N 2.851 111.709 108.800 0.097 0.000 2.596 160 G HA2 -0.291 3.669 3.960 0.000 0.000 0.304 160 G HA3 -0.291 3.669 3.960 0.000 0.000 0.304 160 G C 0.788 175.716 174.900 0.046 0.000 1.189 160 G CA 0.528 45.666 45.100 0.063 0.000 0.986 160 G HN 1.034 nan 8.290 nan 0.000 0.548 161 S N 0.978 116.672 115.700 -0.009 0.000 2.577 161 S HA 0.477 4.947 4.470 0.000 0.000 0.219 161 S C 0.805 175.456 174.600 0.084 0.000 0.962 161 S CA 0.704 58.838 58.200 -0.111 0.000 0.921 161 S CB 0.269 63.378 63.200 -0.151 0.000 0.789 161 S HN 0.723 nan 8.310 nan 0.000 0.497 162 S N 1.897 117.689 115.700 0.152 0.000 2.584 162 S HA 0.328 4.798 4.470 0.000 0.000 0.273 162 S C 0.273 174.989 174.600 0.194 0.000 1.311 162 S CA -0.484 57.804 58.200 0.147 0.000 1.034 162 S CB 1.381 64.628 63.200 0.079 0.000 0.939 162 S HN 0.346 nan 8.310 nan 0.000 0.513 163 S N 1.102 116.853 115.700 0.085 0.000 2.564 163 S HA 0.257 4.728 4.470 0.000 0.000 0.278 163 S C 0.946 175.498 174.600 -0.080 0.000 1.333 163 S CA -0.139 58.017 58.200 -0.074 0.000 1.048 163 S CB 0.237 63.376 63.200 -0.102 0.000 0.900 163 S HN 0.863 nan 8.310 nan 0.000 0.505 164 T N 1.090 115.561 114.554 -0.139 0.000 3.145 164 T HA 0.270 4.620 4.350 0.000 0.000 0.281 164 T C 0.035 174.655 174.700 -0.133 0.000 1.003 164 T CA -0.344 61.699 62.100 -0.096 0.000 0.901 164 T CB -0.310 68.525 68.868 -0.055 0.000 1.112 164 T HN 0.347 nan 8.240 nan 0.000 0.535 165 V N 2.347 122.142 119.914 -0.199 0.000 2.599 165 V HA 0.518 4.638 4.120 0.000 0.000 0.300 165 V C 1.384 177.312 176.094 -0.276 0.000 1.034 165 V CA 0.127 62.292 62.300 -0.224 0.000 1.115 165 V CB 0.454 32.121 31.823 -0.261 0.000 0.934 165 V HN 0.644 nan 8.190 nan 0.000 0.485 166 G N 3.268 111.933 108.800 -0.225 0.000 2.535 166 G HA2 0.517 4.477 3.960 0.000 0.000 0.303 166 G HA3 0.517 4.477 3.960 0.000 0.000 0.303 166 G C -1.283 173.392 174.900 -0.374 0.000 1.237 166 G CA -0.533 44.435 45.100 -0.221 0.000 0.986 166 G HN 0.527 nan 8.290 nan 0.000 0.494 167 Y N -0.173 120.032 120.300 -0.158 0.000 2.334 167 Y HA 0.351 4.901 4.550 0.000 0.000 0.328 167 Y C -1.133 174.686 175.900 -0.134 0.000 1.130 167 Y CA -1.893 56.060 58.100 -0.244 0.000 1.163 167 Y CB 2.509 40.819 38.460 -0.251 0.000 1.207 167 Y HN 0.318 nan 8.280 nan 0.000 0.471 168 P HA 0.051 nan 4.420 nan 0.000 0.255 168 P C 1.213 178.513 177.300 0.001 0.000 1.248 168 P CA 0.654 63.829 63.100 0.126 0.000 0.807 168 P CB 0.294 32.163 31.700 0.282 0.000 1.150 169 G N 1.558 110.310 108.800 -0.081 0.000 2.469 169 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 169 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 169 G C 1.655 176.446 174.900 -0.182 0.000 1.136 169 G CA 0.618 45.661 45.100 -0.095 0.000 0.759 169 G HN 0.301 nan 8.290 nan 0.000 0.562 170 K N -0.747 119.395 120.400 -0.431 0.000 2.362 170 K HA -0.008 4.312 4.320 0.000 0.000 0.200 170 K C -0.057 176.372 176.600 -0.285 0.000 1.046 170 K CA -0.168 55.815 56.287 -0.506 0.000 0.952 170 K CB -0.125 31.759 32.500 -1.027 0.000 0.753 170 K HN 0.311 nan 8.250 nan 0.000 0.466 171 Y N 1.170 121.448 120.300 -0.036 0.000 2.526 171 Y HA 0.043 4.593 4.550 0.000 0.000 0.330 171 Y C -1.571 174.338 175.900 0.014 0.000 1.156 171 Y CA -2.413 55.714 58.100 0.046 0.000 1.419 171 Y CB 0.240 38.758 38.460 0.097 0.000 1.250 171 Y HN 0.064 nan 8.280 nan 0.000 0.540 172 P HA -0.215 nan 4.420 nan 0.000 0.217 172 P C 1.355 178.707 177.300 0.088 0.000 1.148 172 P CA 2.301 65.462 63.100 0.100 0.000 0.828 172 P CB 0.163 31.913 31.700 0.085 0.000 0.783 173 S N -2.276 113.488 115.700 0.105 0.000 2.522 173 S HA 0.021 4.491 4.470 0.000 0.000 0.227 173 S C 0.786 175.431 174.600 0.075 0.000 0.986 173 S CA 0.157 58.398 58.200 0.069 0.000 0.929 173 S CB -0.855 62.370 63.200 0.043 0.000 0.769 173 S HN -0.119 nan 8.310 nan 0.000 0.529 174 V N 2.138 122.114 119.914 0.104 0.000 2.472 174 V HA 0.424 4.544 4.120 0.000 0.000 0.290 174 V C -0.038 176.090 176.094 0.057 0.000 1.037 174 V CA -0.951 61.403 62.300 0.090 0.000 0.908 174 V CB 1.467 33.368 31.823 0.130 0.000 0.985 174 V HN 0.375 nan 8.190 nan 0.000 0.454 175 I N 4.157 124.755 120.570 0.047 0.000 2.363 175 I HA 0.383 4.553 4.170 0.000 0.000 0.292 175 I C 0.747 176.879 176.117 0.025 0.000 1.075 175 I CA 0.199 61.519 61.300 0.033 0.000 1.333 175 I CB 0.928 38.950 38.000 0.037 0.000 1.415 175 I HN 0.710 nan 8.210 nan 0.000 0.502 176 A N 7.231 130.052 122.820 0.003 0.000 2.309 176 A HA 0.604 4.924 4.320 0.000 0.000 0.290 176 A C -0.303 177.277 177.584 -0.008 0.000 1.206 176 A CA -0.387 51.641 52.037 -0.016 0.000 0.850 176 A CB 0.448 19.410 19.000 -0.062 0.000 1.118 176 A HN 0.480 nan 8.150 nan 0.000 0.523 177 V N 3.292 123.212 119.914 0.010 0.000 2.384 177 V HA 0.606 4.726 4.120 0.000 0.000 0.287 177 V C 0.989 177.097 176.094 0.024 0.000 1.020 177 V CA -0.101 62.215 62.300 0.026 0.000 0.850 177 V CB 1.164 33.020 31.823 0.055 0.000 0.987 177 V HN 1.084 nan 8.190 nan 0.000 0.436 178 G N 2.957 111.760 108.800 0.006 0.000 2.522 178 G HA2 0.702 4.662 3.960 0.000 0.000 0.304 178 G HA3 0.702 4.662 3.960 0.000 0.000 0.304 178 G C -0.465 174.447 174.900 0.020 0.000 1.210 178 G CA -0.255 44.842 45.100 -0.004 0.000 0.960 178 G HN 1.080 nan 8.290 nan 0.000 0.497 179 A N -0.636 122.185 122.820 0.002 0.000 2.331 179 A HA 0.713 5.033 4.320 0.000 0.000 0.320 179 A C -0.029 177.523 177.584 -0.054 0.000 1.138 179 A CA -0.445 51.605 52.037 0.021 0.000 0.790 179 A CB 1.276 20.357 19.000 0.136 0.000 1.206 179 A HN 1.785 nan 8.150 nan 0.000 0.470 180 V N 0.229 120.149 119.914 0.010 0.000 3.019 180 V HA 0.837 4.958 4.120 0.000 0.000 0.317 180 V C -0.257 175.885 176.094 0.080 0.000 1.094 180 V CA -0.694 61.628 62.300 0.037 0.000 1.000 180 V CB 1.672 33.561 31.823 0.109 0.000 1.060 180 V HN 0.938 nan 8.190 nan 0.000 0.443 181 D N 0.797 121.244 120.400 0.079 0.000 2.539 181 D HA 0.294 4.935 4.640 0.000 0.000 0.280 181 D C 1.291 177.660 176.300 0.115 0.000 1.208 181 D CA 0.153 54.220 54.000 0.112 0.000 1.088 181 D CB 0.589 41.410 40.800 0.034 0.000 1.149 181 D HN 0.747 nan 8.370 nan 0.000 0.596 182 S N -1.605 114.059 115.700 -0.059 0.000 2.515 182 S HA -0.104 4.367 4.470 0.000 0.000 0.231 182 S C 1.454 176.023 174.600 -0.052 0.000 0.987 182 S CA 0.726 58.826 58.200 -0.167 0.000 0.936 182 S CB -0.821 61.980 63.200 -0.664 0.000 0.766 182 S HN 0.554 nan 8.310 nan 0.000 0.528 183 S N 0.938 116.621 115.700 -0.029 0.000 2.557 183 S HA 0.259 4.729 4.470 0.000 0.000 0.223 183 S C 0.399 175.009 174.600 0.018 0.000 0.969 183 S CA -0.228 57.965 58.200 -0.012 0.000 0.927 183 S CB -0.512 62.675 63.200 -0.022 0.000 0.806 183 S HN 0.357 nan 8.310 nan 0.000 0.489 184 N N 1.012 119.743 118.700 0.051 0.000 2.800 184 N HA -0.119 4.621 4.740 0.000 0.000 0.250 184 N C -0.933 174.658 175.510 0.135 0.000 1.078 184 N CA 0.926 54.023 53.050 0.078 0.000 0.804 184 N CB -1.247 37.259 38.487 0.033 0.000 1.135 184 N HN 0.561 nan 8.380 nan 0.000 0.565 185 Q N 0.696 120.565 119.800 0.115 0.000 2.261 185 Q HA 0.153 4.493 4.340 0.000 0.000 0.252 185 Q C 0.824 176.900 176.000 0.127 0.000 0.915 185 Q CA -0.257 55.642 55.803 0.161 0.000 0.915 185 Q CB 1.316 30.091 28.738 0.061 0.000 1.204 185 Q HN 0.298 nan 8.270 nan 0.000 0.421 186 R N 1.209 121.771 120.500 0.103 0.000 2.570 186 R HA 0.230 4.571 4.340 0.000 0.000 0.277 186 R C -0.504 175.661 176.300 -0.226 0.000 1.039 186 R CA -0.012 55.959 56.100 -0.216 0.000 1.065 186 R CB 0.444 30.356 30.300 -0.648 0.000 0.964 186 R HN 0.633 nan 8.270 nan 0.000 0.428 187 A N 3.184 125.796 122.820 -0.348 0.000 2.462 187 A HA 0.069 4.389 4.320 0.000 0.000 0.243 187 A C 1.367 178.591 177.584 -0.601 0.000 1.076 187 A CA 0.271 51.962 52.037 -0.577 0.000 0.773 187 A CB 0.449 18.761 19.000 -1.146 0.000 1.010 187 A HN 1.015 nan 8.150 nan 0.000 0.493 188 S N 1.536 116.985 115.700 -0.419 0.000 2.419 188 S HA -0.188 4.282 4.470 0.000 0.000 0.233 188 S C 1.291 175.794 174.600 -0.161 0.000 1.016 188 S CA 1.710 59.784 58.200 -0.210 0.000 0.974 188 S CB -0.744 62.412 63.200 -0.073 0.000 0.786 188 S HN 1.129 nan 8.310 nan 0.000 0.492 189 F N 1.915 121.861 119.950 -0.007 0.000 2.710 189 F HA 0.442 4.969 4.527 0.000 0.000 0.298 189 F C 1.008 176.796 175.800 -0.020 0.000 1.137 189 F CA -0.469 57.526 58.000 -0.009 0.000 1.444 189 F CB -1.136 37.860 39.000 -0.007 0.000 1.111 189 F HN 0.118 nan 8.300 nan 0.000 0.580 190 S N 1.386 116.939 115.700 -0.245 0.000 2.525 190 S HA 0.152 4.622 4.470 0.000 0.000 0.285 190 S C 0.550 175.124 174.600 -0.043 0.000 1.283 190 S CA -0.435 57.722 58.200 -0.073 0.000 1.072 190 S CB -0.089 62.966 63.200 -0.242 0.000 0.867 190 S HN 0.379 nan 8.310 nan 0.000 0.492 191 S N 2.704 118.397 115.700 -0.012 0.000 2.569 191 S HA 0.344 4.814 4.470 0.000 0.000 0.274 191 S C 0.065 174.557 174.600 -0.181 0.000 1.353 191 S CA -0.196 57.957 58.200 -0.078 0.000 1.023 191 S CB 0.620 63.772 63.200 -0.080 0.000 0.876 191 S HN 0.882 nan 8.310 nan 0.000 0.540 192 V N -1.309 118.434 119.914 -0.285 0.000 3.102 192 V HA 1.092 5.212 4.120 0.000 0.000 0.312 192 V C 0.029 175.630 176.094 -0.821 0.000 1.135 192 V CA -0.140 61.813 62.300 -0.579 0.000 1.022 192 V CB 1.294 32.747 31.823 -0.617 0.000 1.056 192 V HN 1.308 nan 8.190 nan 0.000 0.436 193 G N 1.530 109.547 108.800 -1.305 0.000 2.333 193 G HA2 0.308 4.268 3.960 0.000 0.000 0.330 193 G HA3 0.308 4.268 3.960 0.000 0.000 0.330 193 G C -2.728 171.854 174.900 -0.531 0.000 1.465 193 G CA 0.049 44.559 45.100 -0.983 0.000 0.996 193 G HN 0.653 nan 8.290 nan 0.000 0.655 194 P HA 0.001 nan 4.420 nan 0.000 0.225 194 P C 0.976 178.214 177.300 -0.102 0.000 1.148 194 P CA 1.250 64.300 63.100 -0.084 0.000 0.779 194 P CB 0.221 31.924 31.700 0.005 0.000 0.780 195 E N -0.635 119.478 120.200 -0.144 0.000 2.482 195 E HA 0.011 4.361 4.350 0.000 0.000 0.196 195 E C 0.676 177.200 176.600 -0.126 0.000 1.047 195 E CA -0.114 56.211 56.400 -0.124 0.000 0.869 195 E CB -0.643 28.962 29.700 -0.157 0.000 0.836 195 E HN 0.141 nan 8.360 nan 0.000 0.520 196 L N 1.330 122.455 121.223 -0.164 0.000 2.477 196 L HA 0.036 4.376 4.340 0.000 0.000 0.272 196 L C 0.614 177.443 176.870 -0.069 0.000 1.157 196 L CA 0.537 55.296 54.840 -0.134 0.000 0.889 196 L CB 0.782 42.727 42.059 -0.190 0.000 1.158 196 L HN -0.136 nan 8.230 nan 0.000 0.473 197 D N 3.118 123.497 120.400 -0.035 0.000 2.527 197 D HA 0.112 4.752 4.640 0.000 0.000 0.249 197 D C 0.055 176.367 176.300 0.021 0.000 1.029 197 D CA 1.375 55.373 54.000 -0.003 0.000 0.951 197 D CB 0.539 41.342 40.800 0.004 0.000 1.093 197 D HN 0.347 nan 8.370 nan 0.000 0.464 198 V N -2.191 117.738 119.914 0.025 0.000 3.160 198 V HA 0.663 4.783 4.120 0.000 0.000 0.310 198 V C -0.655 175.466 176.094 0.044 0.000 1.181 198 V CA -1.037 61.291 62.300 0.047 0.000 1.047 198 V CB 2.173 34.026 31.823 0.050 0.000 1.068 198 V HN -0.078 nan 8.190 nan 0.000 0.441 199 M N 1.451 121.088 119.600 0.062 0.000 2.664 199 M HA 0.961 5.442 4.480 0.000 0.000 0.314 199 M C -0.152 176.170 176.300 0.037 0.000 1.200 199 M CA -0.385 54.949 55.300 0.055 0.000 0.916 199 M CB 1.721 34.382 32.600 0.101 0.000 1.717 199 M HN 1.325 nan 8.290 nan 0.000 0.470 200 A N 1.731 124.556 122.820 0.009 0.000 2.602 200 A HA 0.907 5.227 4.320 0.000 0.000 0.290 200 A C -2.902 174.600 177.584 -0.137 0.000 1.114 200 A CA -1.428 50.565 52.037 -0.074 0.000 0.683 200 A CB 1.255 20.226 19.000 -0.049 0.000 1.281 200 A HN 0.507 nan 8.150 nan 0.000 0.416 201 P HA 0.330 nan 4.420 nan 0.000 0.267 201 P C 0.567 177.796 177.300 -0.119 0.000 1.205 201 P CA 0.836 63.779 63.100 -0.263 0.000 0.765 201 P CB 0.852 32.204 31.700 -0.581 0.000 0.828 202 G N 1.752 110.613 108.800 0.102 0.000 4.399 202 G HA2 0.251 4.211 3.960 0.000 0.000 0.268 202 G HA3 0.251 4.211 3.960 0.000 0.000 0.268 202 G C -0.670 174.422 174.900 0.321 0.000 1.038 202 G CA 0.061 45.295 45.100 0.223 0.000 0.811 202 G HN 0.387 nan 8.290 nan 0.000 0.408 203 V N 0.738 120.837 119.914 0.309 0.000 2.487 203 V HA 0.629 4.750 4.120 0.000 0.000 0.298 203 V C 0.856 177.167 176.094 0.361 0.000 1.028 203 V CA -0.163 62.330 62.300 0.322 0.000 0.860 203 V CB 1.320 33.283 31.823 0.234 0.000 0.991 203 V HN 0.447 nan 8.190 nan 0.000 0.427 204 S N 4.549 120.428 115.700 0.297 0.000 3.711 204 S HA -0.129 4.341 4.470 0.000 0.000 0.374 204 S C -0.167 174.651 174.600 0.364 0.000 0.969 204 S CA -0.012 58.364 58.200 0.294 0.000 1.198 204 S CB -0.926 62.420 63.200 0.243 0.000 0.903 204 S HN 0.487 nan 8.310 nan 0.000 0.493 205 I N 3.113 123.876 120.570 0.321 0.000 2.301 205 I HA 0.286 4.456 4.170 0.000 0.000 0.292 205 I C 0.872 177.164 176.117 0.293 0.000 1.046 205 I CA -0.179 61.283 61.300 0.271 0.000 1.282 205 I CB 1.083 39.263 38.000 0.300 0.000 1.409 205 I HN 0.402 nan 8.210 nan 0.000 0.484 206 Q N 4.047 123.954 119.800 0.178 0.000 2.304 206 Q HA 0.361 4.701 4.340 0.000 0.000 0.260 206 Q C 0.024 175.981 176.000 -0.071 0.000 0.965 206 Q CA 0.215 56.087 55.803 0.116 0.000 0.898 206 Q CB 2.009 30.798 28.738 0.085 0.000 1.196 206 Q HN 0.725 nan 8.270 nan 0.000 0.402 207 S N 0.566 116.129 115.700 -0.228 0.000 2.727 207 S HA 0.472 4.942 4.470 0.000 0.000 0.278 207 S C -1.040 173.384 174.600 -0.292 0.000 1.186 207 S CA -0.501 57.406 58.200 -0.488 0.000 0.836 207 S CB 0.986 63.467 63.200 -1.198 0.000 1.186 207 S HN 0.622 nan 8.310 nan 0.000 0.499 208 T N 1.339 115.672 114.554 -0.369 0.000 2.919 208 T HA 0.623 4.973 4.350 0.000 0.000 0.302 208 T C -0.202 174.286 174.700 -0.353 0.000 1.031 208 T CA -0.313 61.495 62.100 -0.486 0.000 1.127 208 T CB -0.073 68.322 68.868 -0.788 0.000 0.952 208 T HN 0.474 nan 8.240 nan 0.000 0.540 209 L N 2.566 123.640 121.223 -0.247 0.000 2.371 209 L HA 0.523 4.863 4.340 0.000 0.000 0.262 209 L C -2.522 174.352 176.870 0.007 0.000 1.006 209 L CA -3.066 51.715 54.840 -0.099 0.000 0.818 209 L CB 2.620 44.635 42.059 -0.074 0.000 1.354 209 L HN 0.412 nan 8.230 nan 0.000 0.415 210 P HA 0.083 nan 4.420 nan 0.000 0.268 210 P C 0.395 177.686 177.300 -0.014 0.000 1.208 210 P CA 0.459 63.578 63.100 0.032 0.000 0.777 210 P CB 0.503 32.222 31.700 0.030 0.000 0.875 211 G N 1.889 110.661 108.800 -0.047 0.000 2.246 211 G HA2 -0.314 3.646 3.960 0.000 0.000 0.273 211 G HA3 -0.314 3.646 3.960 0.000 0.000 0.273 211 G C 0.437 175.225 174.900 -0.186 0.000 1.055 211 G CA 0.281 45.325 45.100 -0.093 0.000 0.851 211 G HN 0.798 nan 8.290 nan 0.000 0.500 212 N N -1.711 116.759 118.700 -0.383 0.000 2.738 212 N HA -0.174 4.567 4.740 0.000 0.000 0.249 212 N C 0.366 175.607 175.510 -0.449 0.000 1.047 212 N CA 1.910 54.540 53.050 -0.700 0.000 0.707 212 N CB -0.441 37.791 38.487 -0.424 0.000 0.937 212 N HN 0.774 nan 8.380 nan 0.000 0.545 213 K N 0.261 120.449 120.400 -0.354 0.000 2.346 213 K HA 0.604 4.925 4.320 0.000 0.000 0.238 213 K C -0.561 175.735 176.600 -0.507 0.000 1.039 213 K CA -0.344 55.801 56.287 -0.237 0.000 0.861 213 K CB 0.928 33.387 32.500 -0.069 0.000 1.278 213 K HN 0.156 nan 8.250 nan 0.000 0.460 214 Y N -1.665 118.681 120.300 0.077 0.000 2.588 214 Y HA 0.634 5.184 4.550 0.000 0.000 0.343 214 Y C 0.312 176.229 175.900 0.028 0.000 1.065 214 Y CA -0.803 57.315 58.100 0.030 0.000 1.038 214 Y CB 2.897 41.371 38.460 0.024 0.000 1.297 214 Y HN 0.731 nan 8.280 nan 0.000 0.467 215 G N -0.142 108.762 108.800 0.172 0.000 2.489 215 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 215 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 215 G C -2.054 172.973 174.900 0.211 0.000 1.487 215 G CA -0.500 44.699 45.100 0.164 0.000 0.795 215 G HN 0.764 nan 8.290 nan 0.000 0.513 216 A N 0.513 123.484 122.820 0.252 0.000 2.269 216 A HA 0.731 5.051 4.320 0.000 0.000 0.302 216 A C -1.063 176.761 177.584 0.400 0.000 1.266 216 A CA -0.287 51.930 52.037 0.301 0.000 0.894 216 A CB 0.164 19.301 19.000 0.229 0.000 1.147 216 A HN 0.581 nan 8.150 nan 0.000 0.537 217 Y N 1.293 121.602 120.300 0.015 0.000 2.587 217 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 217 Y C 0.241 176.122 175.900 -0.032 0.000 1.065 217 Y CA -2.013 55.979 58.100 -0.179 0.000 1.126 217 Y CB 1.887 39.950 38.460 -0.662 0.000 1.279 217 Y HN 0.660 nan 8.280 nan 0.000 0.489 218 N N 0.170 118.904 118.700 0.057 0.000 2.272 218 N HA 0.717 5.457 4.740 0.000 0.000 0.305 218 N C -0.505 174.942 175.510 -0.105 0.000 1.103 218 N CA -0.416 52.675 53.050 0.068 0.000 0.791 218 N CB 2.436 40.955 38.487 0.053 0.000 1.356 218 N HN 0.830 nan 8.380 nan 0.000 0.486 219 G N -0.972 107.825 108.800 -0.005 0.000 2.345 219 G HA2 -0.040 3.921 3.960 0.000 0.000 0.310 219 G HA3 -0.040 3.921 3.960 0.000 0.000 0.310 219 G C 0.474 175.499 174.900 0.209 0.000 1.476 219 G CA -0.078 44.919 45.100 -0.173 0.000 0.978 219 G HN 0.442 nan 8.290 nan 0.000 0.656 220 T N -1.723 112.976 114.554 0.241 0.000 3.007 220 T HA -0.021 4.330 4.350 0.000 0.000 0.270 220 T C 2.346 177.136 174.700 0.149 0.000 1.107 220 T CA 2.274 64.500 62.100 0.210 0.000 1.118 220 T CB -0.119 68.849 68.868 0.166 0.000 0.889 220 T HN 0.567 nan 8.240 nan 0.000 0.506 221 S N 1.295 117.076 115.700 0.136 0.000 2.400 221 S HA -0.037 4.433 4.470 0.000 0.000 0.232 221 S C 1.807 176.480 174.600 0.122 0.000 1.025 221 S CA 1.486 59.780 58.200 0.157 0.000 0.993 221 S CB -0.412 62.955 63.200 0.277 0.000 0.808 221 S HN 0.392 nan 8.310 nan 0.000 0.478 222 M N 0.664 120.355 119.600 0.152 0.000 2.334 222 M HA 0.228 4.708 4.480 0.000 0.000 0.266 222 M C 2.119 178.592 176.300 0.288 0.000 1.082 222 M CA 0.780 56.204 55.300 0.207 0.000 1.141 222 M CB -0.714 32.034 32.600 0.247 0.000 1.380 222 M HN 0.290 nan 8.290 nan 0.000 0.440 223 A N -1.162 121.802 122.820 0.240 0.000 1.872 223 A HA -0.120 4.200 4.320 0.000 0.000 0.214 223 A C 2.343 180.060 177.584 0.222 0.000 1.187 223 A CA 1.902 54.074 52.037 0.224 0.000 0.614 223 A CB -1.179 17.899 19.000 0.130 0.000 0.826 223 A HN 0.416 nan 8.150 nan 0.000 0.442 224 S N 0.127 115.919 115.700 0.153 0.000 2.368 224 S HA -0.128 4.342 4.470 0.000 0.000 0.226 224 S C -0.136 174.527 174.600 0.106 0.000 1.044 224 S CA 1.954 60.223 58.200 0.114 0.000 1.062 224 S CB -0.847 62.410 63.200 0.095 0.000 0.931 224 S HN 0.506 nan 8.310 nan 0.000 0.440 225 P HA -0.027 nan 4.420 nan 0.000 0.226 225 P C 0.484 177.770 177.300 -0.022 0.000 1.153 225 P CA 1.170 64.276 63.100 0.010 0.000 0.777 225 P CB -0.299 31.371 31.700 -0.050 0.000 0.794 226 H N -0.412 118.666 119.070 0.013 0.000 2.353 226 H HA -0.072 4.484 4.556 0.000 0.000 0.300 226 H C 1.979 177.316 175.328 0.016 0.000 1.090 226 H CA 1.432 57.482 56.048 0.003 0.000 1.327 226 H CB -0.780 28.978 29.762 -0.007 0.000 1.383 226 H HN -0.090 nan 8.280 nan 0.000 0.508 227 V N 0.263 120.268 119.914 0.152 0.000 2.488 227 V HA -0.156 3.964 4.120 0.000 0.000 0.246 227 V C 2.503 178.642 176.094 0.075 0.000 1.046 227 V CA 1.350 63.709 62.300 0.098 0.000 1.053 227 V CB -0.812 31.062 31.823 0.085 0.000 0.679 227 V HN 0.555 nan 8.190 nan 0.000 0.458 228 A N 0.824 123.685 122.820 0.068 0.000 1.902 228 A HA -0.078 4.242 4.320 0.000 0.000 0.217 228 A C 2.421 180.037 177.584 0.053 0.000 1.181 228 A CA 1.926 53.998 52.037 0.060 0.000 0.623 228 A CB -1.244 17.790 19.000 0.056 0.000 0.818 228 A HN 0.507 nan 8.150 nan 0.000 0.443 229 G N -0.504 108.318 108.800 0.037 0.000 2.422 229 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 229 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 229 G C 1.728 176.660 174.900 0.053 0.000 1.146 229 G CA 1.477 46.597 45.100 0.033 0.000 0.769 229 G HN 0.801 nan 8.290 nan 0.000 0.547 230 A N 1.206 124.062 122.820 0.059 0.000 1.902 230 A HA 0.262 4.582 4.320 0.000 0.000 0.217 230 A C 2.828 180.448 177.584 0.062 0.000 1.181 230 A CA 2.222 54.294 52.037 0.058 0.000 0.623 230 A CB -0.800 18.235 19.000 0.058 0.000 0.818 230 A HN 0.801 nan 8.150 nan 0.000 0.443 231 A N -0.097 122.763 122.820 0.066 0.000 1.908 231 A HA 0.116 4.436 4.320 0.000 0.000 0.218 231 A C 2.493 180.120 177.584 0.072 0.000 1.181 231 A CA 2.183 54.266 52.037 0.076 0.000 0.627 231 A CB -0.984 18.061 19.000 0.074 0.000 0.818 231 A HN 1.072 nan 8.150 nan 0.000 0.445 232 A N -0.322 122.537 122.820 0.065 0.000 1.898 232 A HA -0.010 4.310 4.320 0.000 0.000 0.216 232 A C 2.166 179.782 177.584 0.052 0.000 1.181 232 A CA 1.413 53.487 52.037 0.061 0.000 0.620 232 A CB -0.568 18.470 19.000 0.064 0.000 0.819 232 A HN 0.476 nan 8.150 nan 0.000 0.442 233 L N -0.637 120.622 121.223 0.059 0.000 2.017 233 L HA -0.206 4.134 4.340 0.000 0.000 0.208 233 L C 2.511 179.376 176.870 -0.008 0.000 1.073 233 L CA 1.427 56.301 54.840 0.058 0.000 0.745 233 L CB -0.587 41.515 42.059 0.071 0.000 0.894 233 L HN 0.381 nan 8.230 nan 0.000 0.432 234 I N -0.285 120.290 120.570 0.008 0.000 2.163 234 I HA -0.339 3.831 4.170 0.000 0.000 0.243 234 I C 2.457 178.523 176.117 -0.085 0.000 1.085 234 I CA 1.466 62.760 61.300 -0.009 0.000 1.347 234 I CB -0.268 37.802 38.000 0.117 0.000 1.044 234 I HN 0.205 nan 8.210 nan 0.000 0.408 235 L N 0.364 121.581 121.223 -0.010 0.000 2.131 235 L HA -0.201 4.139 4.340 0.000 0.000 0.210 235 L C 2.773 179.587 176.870 -0.094 0.000 1.092 235 L CA 1.626 56.455 54.840 -0.018 0.000 0.759 235 L CB -0.586 41.499 42.059 0.044 0.000 0.903 235 L HN 0.400 nan 8.230 nan 0.000 0.435 236 S N -0.584 115.066 115.700 -0.083 0.000 2.423 236 S HA -0.229 4.241 4.470 0.000 0.000 0.231 236 S C 1.978 176.409 174.600 -0.280 0.000 1.014 236 S CA 1.088 59.251 58.200 -0.063 0.000 0.965 236 S CB -0.170 63.072 63.200 0.071 0.000 0.785 236 S HN 0.397 nan 8.310 nan 0.000 0.495 237 K N 0.392 120.411 120.400 -0.635 0.000 2.211 237 K HA 0.028 4.348 4.320 0.000 0.000 0.201 237 K C 0.071 175.952 176.600 -1.197 0.000 1.052 237 K CA 0.609 56.067 56.287 -1.383 0.000 0.973 237 K CB 0.118 31.754 32.500 -1.440 0.000 0.766 237 K HN 0.470 nan 8.250 nan 0.000 0.466 238 H N 0.302 118.966 119.070 -0.676 0.000 2.380 238 H HA 0.183 4.739 4.556 0.000 0.000 0.231 238 H C -2.264 172.818 175.328 -0.410 0.000 1.415 238 H CA -1.799 53.776 56.048 -0.788 0.000 1.433 238 H CB 1.570 30.189 29.762 -1.904 0.000 1.544 238 H HN 0.159 nan 8.280 nan 0.000 0.503 239 P HA -0.104 nan 4.420 nan 0.000 0.226 239 P C 0.898 178.223 177.300 0.042 0.000 1.153 239 P CA 0.933 64.010 63.100 -0.038 0.000 0.777 239 P CB 0.269 31.949 31.700 -0.033 0.000 0.794 240 N N -2.320 116.426 118.700 0.076 0.000 2.273 240 N HA -0.013 4.728 4.740 0.000 0.000 0.231 240 N C -0.569 175.131 175.510 0.316 0.000 1.134 240 N CA -0.644 52.498 53.050 0.154 0.000 0.856 240 N CB -0.644 37.913 38.487 0.117 0.000 1.068 240 N HN -0.059 nan 8.380 nan 0.000 0.510 241 W N 2.324 123.655 121.300 0.051 0.000 2.238 241 W HA 0.324 4.984 4.660 0.000 0.000 0.321 241 W C 0.963 177.495 176.519 0.021 0.000 1.293 241 W CA -0.959 56.403 57.345 0.029 0.000 1.204 241 W CB 0.427 29.903 29.460 0.025 0.000 1.167 241 W HN -0.019 nan 8.180 nan 0.000 0.553 242 T N 0.117 114.776 114.554 0.175 0.000 2.788 242 T HA 0.012 4.362 4.350 0.000 0.000 0.287 242 T C 1.365 176.118 174.700 0.089 0.000 1.007 242 T CA -0.234 61.922 62.100 0.093 0.000 1.005 242 T CB 0.736 69.620 68.868 0.027 0.000 1.012 242 T HN 0.455 nan 8.240 nan 0.000 0.530 243 N N 0.954 119.691 118.700 0.063 0.000 2.149 243 N HA -0.157 4.583 4.740 0.000 0.000 0.188 243 N C 1.529 177.053 175.510 0.023 0.000 1.019 243 N CA 1.978 55.059 53.050 0.053 0.000 0.857 243 N CB -1.790 36.722 38.487 0.042 0.000 0.997 243 N HN 0.695 nan 8.380 nan 0.000 0.426 244 T N 1.174 115.727 114.554 -0.001 0.000 2.665 244 T HA -0.185 4.165 4.350 0.000 0.000 0.268 244 T C 1.908 176.565 174.700 -0.072 0.000 1.035 244 T CA 1.733 63.815 62.100 -0.030 0.000 1.151 244 T CB -0.286 68.559 68.868 -0.039 0.000 0.862 244 T HN 0.402 nan 8.240 nan 0.000 0.438 245 Q N 0.009 119.742 119.800 -0.111 0.000 2.083 245 Q HA -0.029 4.312 4.340 0.000 0.000 0.198 245 Q C 2.642 178.538 176.000 -0.173 0.000 0.969 245 Q CA 0.953 56.598 55.803 -0.264 0.000 0.838 245 Q CB -0.290 28.151 28.738 -0.494 0.000 0.900 245 Q HN 0.347 nan 8.270 nan 0.000 0.436 246 V N 0.984 120.914 119.914 0.028 0.000 2.295 246 V HA -0.307 3.813 4.120 0.000 0.000 0.246 246 V C 2.336 178.445 176.094 0.025 0.000 1.049 246 V CA 2.154 64.528 62.300 0.124 0.000 1.024 246 V CB -0.591 31.331 31.823 0.165 0.000 0.648 246 V HN 0.325 nan 8.190 nan 0.000 0.447 247 R N 0.896 121.397 120.500 0.002 0.000 2.070 247 R HA -0.189 4.152 4.340 0.000 0.000 0.233 247 R C 2.616 178.887 176.300 -0.049 0.000 1.137 247 R CA 2.121 58.215 56.100 -0.010 0.000 0.945 247 R CB -0.456 29.844 30.300 -0.001 0.000 0.845 247 R HN 0.674 nan 8.270 nan 0.000 0.430 248 S N 0.096 115.746 115.700 -0.083 0.000 2.383 248 S HA -0.195 4.275 4.470 0.000 0.000 0.229 248 S C 2.108 176.584 174.600 -0.207 0.000 1.030 248 S CA 1.431 59.564 58.200 -0.113 0.000 1.002 248 S CB -0.563 62.570 63.200 -0.112 0.000 0.829 248 S HN 0.568 nan 8.310 nan 0.000 0.467 249 S N 2.397 117.924 115.700 -0.288 0.000 2.382 249 S HA 0.030 4.500 4.470 0.000 0.000 0.228 249 S C 1.896 176.284 174.600 -0.353 0.000 1.027 249 S CA 1.053 58.913 58.200 -0.567 0.000 0.991 249 S CB -0.875 62.116 63.200 -0.350 0.000 0.823 249 S HN 0.525 nan 8.310 nan 0.000 0.469 250 L N 0.991 122.125 121.223 -0.148 0.000 2.072 250 L HA 0.017 4.357 4.340 0.000 0.000 0.205 250 L C 2.943 179.784 176.870 -0.048 0.000 1.079 250 L CA 1.534 56.333 54.840 -0.069 0.000 0.752 250 L CB -0.484 41.569 42.059 -0.010 0.000 0.906 250 L HN 0.367 nan 8.230 nan 0.000 0.436 251 E N 0.071 120.244 120.200 -0.044 0.000 2.106 251 E HA -0.160 4.190 4.350 0.000 0.000 0.192 251 E C 1.533 178.152 176.600 0.032 0.000 0.984 251 E CA 1.064 57.475 56.400 0.018 0.000 0.806 251 E CB -0.074 29.636 29.700 0.017 0.000 0.750 251 E HN 0.570 nan 8.360 nan 0.000 0.458 252 N N -0.196 118.432 118.700 -0.121 0.000 2.467 252 N HA -0.042 4.698 4.740 0.000 0.000 0.184 252 N C 0.728 175.900 175.510 -0.562 0.000 1.106 252 N CA 0.949 53.836 53.050 -0.271 0.000 0.892 252 N CB 0.443 38.821 38.487 -0.181 0.000 0.969 252 N HN 0.093 nan 8.380 nan 0.000 0.454 253 T N -2.545 111.833 114.554 -0.293 0.000 3.170 253 T HA 0.056 4.406 4.350 0.000 0.000 0.288 253 T C 0.660 175.394 174.700 0.057 0.000 0.992 253 T CA -0.574 61.425 62.100 -0.170 0.000 0.909 253 T CB -0.258 68.545 68.868 -0.108 0.000 1.133 253 T HN -0.019 nan 8.240 nan 0.000 0.530 254 T N 1.023 115.687 114.554 0.184 0.000 2.855 254 T HA 0.243 4.594 4.350 0.000 0.000 0.322 254 T C 0.184 175.058 174.700 0.290 0.000 1.088 254 T CA -0.166 62.072 62.100 0.229 0.000 1.104 254 T CB 0.330 69.326 68.868 0.214 0.000 0.996 254 T HN 0.153 nan 8.240 nan 0.000 0.549 255 T N 3.756 118.406 114.554 0.161 0.000 2.723 255 T HA 0.209 4.559 4.350 0.000 0.000 0.297 255 T C 0.519 175.253 174.700 0.056 0.000 0.925 255 T CA -0.667 61.508 62.100 0.125 0.000 1.030 255 T CB 0.224 69.141 68.868 0.083 0.000 0.905 255 T HN 0.419 nan 8.240 nan 0.000 0.502 256 K N 4.132 124.534 120.400 0.005 0.000 2.401 256 K HA 0.306 4.626 4.320 0.000 0.000 0.278 256 K C 0.237 176.778 176.600 -0.098 0.000 1.018 256 K CA -0.043 56.197 56.287 -0.077 0.000 0.981 256 K CB 1.014 33.420 32.500 -0.157 0.000 0.933 256 K HN 0.507 nan 8.250 nan 0.000 0.477 257 L N 0.537 121.664 121.223 -0.161 0.000 2.740 257 L HA 0.375 4.715 4.340 0.000 0.000 0.217 257 L C 1.446 178.048 176.870 -0.446 0.000 1.869 257 L CA -0.571 54.047 54.840 -0.371 0.000 2.863 257 L CB -0.317 41.420 42.059 -0.536 0.000 2.720 257 L HN 0.720 nan 8.230 nan 0.000 0.700 258 G N -0.991 107.295 108.800 -0.857 0.000 2.485 258 G HA2 0.005 3.965 3.960 0.000 0.000 0.260 258 G HA3 0.005 3.965 3.960 0.000 0.000 0.260 258 G C -0.631 174.316 174.900 0.078 0.000 1.459 258 G CA -0.325 44.602 45.100 -0.288 0.000 1.060 258 G HN 0.521 nan 8.290 nan 0.000 0.546 259 D N -0.561 119.983 120.400 0.240 0.000 2.525 259 D HA -0.064 4.576 4.640 0.000 0.000 0.235 259 D C 1.919 178.425 176.300 0.344 0.000 1.137 259 D CA 0.664 54.835 54.000 0.286 0.000 0.868 259 D CB 0.864 41.882 40.800 0.363 0.000 1.180 259 D HN 0.250 nan 8.370 nan 0.000 0.465 260 S N 3.590 119.415 115.700 0.209 0.000 2.447 260 S HA -0.206 4.264 4.470 0.000 0.000 0.233 260 S C 1.915 176.577 174.600 0.104 0.000 1.006 260 S CA 0.216 58.506 58.200 0.150 0.000 0.957 260 S CB -0.405 62.846 63.200 0.085 0.000 0.773 260 S HN 0.633 nan 8.310 nan 0.000 0.507 261 F N 1.563 121.474 119.950 -0.065 0.000 2.161 261 F HA -0.065 4.462 4.527 0.000 0.000 0.300 261 F C 1.671 177.218 175.800 -0.422 0.000 1.089 261 F CA 1.324 59.149 58.000 -0.292 0.000 1.282 261 F CB -0.201 38.518 39.000 -0.468 0.000 1.010 261 F HN 0.186 nan 8.300 nan 0.000 0.485 262 Y N -3.458 116.913 120.300 0.119 0.000 2.524 262 Y HA 0.090 4.640 4.550 0.000 0.000 0.270 262 Y C 0.951 176.646 175.900 -0.342 0.000 1.094 262 Y CA 0.512 58.543 58.100 -0.114 0.000 1.276 262 Y CB -0.220 38.215 38.460 -0.042 0.000 1.130 262 Y HN 0.001 nan 8.280 nan 0.000 0.536 263 Y N -0.877 119.490 120.300 0.112 0.000 2.527 263 Y HA 0.399 4.950 4.550 0.000 0.000 0.247 263 Y C 1.661 177.567 175.900 0.011 0.000 1.138 263 Y CA -0.202 57.931 58.100 0.055 0.000 1.228 263 Y CB 0.488 38.988 38.460 0.067 0.000 1.252 263 Y HN 0.101 nan 8.280 nan 0.000 0.531 264 G N 1.428 110.287 108.800 0.098 0.000 2.614 264 G HA2 -0.425 3.535 3.960 0.000 0.000 0.303 264 G HA3 -0.425 3.535 3.960 0.000 0.000 0.303 264 G C 1.006 175.955 174.900 0.081 0.000 1.270 264 G CA 0.791 45.924 45.100 0.055 0.000 0.988 264 G HN 0.393 nan 8.290 nan 0.000 0.551 265 K N 1.757 122.195 120.400 0.063 0.000 2.504 265 K HA 0.393 4.713 4.320 0.000 0.000 0.195 265 K C 1.365 177.995 176.600 0.050 0.000 1.036 265 K CA 0.979 57.295 56.287 0.049 0.000 0.984 265 K CB -0.160 32.394 32.500 0.089 0.000 0.788 265 K HN 1.776 nan 8.250 nan 0.000 0.488 266 G N 1.096 109.953 108.800 0.095 0.000 2.396 266 G HA2 -0.168 3.792 3.960 0.000 0.000 0.254 266 G HA3 -0.168 3.792 3.960 0.000 0.000 0.254 266 G C -1.742 173.219 174.900 0.102 0.000 1.248 266 G CA -0.819 44.339 45.100 0.096 0.000 1.033 266 G HN 0.072 nan 8.290 nan 0.000 0.502 267 L N 1.481 122.755 121.223 0.085 0.000 2.319 267 L HA 0.692 5.032 4.340 0.000 0.000 0.280 267 L C 1.169 178.075 176.870 0.061 0.000 1.099 267 L CA -0.536 54.346 54.840 0.069 0.000 0.828 267 L CB 0.455 42.547 42.059 0.054 0.000 1.150 267 L HN 0.888 nan 8.230 nan 0.000 0.442 268 I N 2.075 122.673 120.570 0.047 0.000 2.813 268 I HA 0.253 4.424 4.170 0.000 0.000 0.287 268 I C -0.067 176.062 176.117 0.021 0.000 1.196 268 I CA 0.173 61.496 61.300 0.038 0.000 1.421 268 I CB 0.310 38.332 38.000 0.036 0.000 1.365 268 I HN 0.770 nan 8.210 nan 0.000 0.591 269 N N 4.954 123.660 118.700 0.009 0.000 2.609 269 N HA 0.140 4.880 4.740 0.000 0.000 0.268 269 N C -0.092 175.402 175.510 -0.026 0.000 1.106 269 N CA -0.600 52.438 53.050 -0.021 0.000 0.823 269 N CB 1.764 40.227 38.487 -0.041 0.000 1.263 269 N HN 0.678 nan 8.380 nan 0.000 0.533 270 V N 3.462 123.364 119.914 -0.020 0.000 2.667 270 V HA -0.128 3.992 4.120 0.000 0.000 0.252 270 V C 2.158 178.244 176.094 -0.014 0.000 1.065 270 V CA 2.110 64.406 62.300 -0.008 0.000 1.083 270 V CB -0.284 31.538 31.823 -0.001 0.000 0.692 270 V HN 0.780 nan 8.190 nan 0.000 0.468 271 Q N -0.059 119.716 119.800 -0.042 0.000 2.030 271 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 271 Q C 2.210 178.195 176.000 -0.025 0.000 0.986 271 Q CA 2.401 58.178 55.803 -0.044 0.000 0.843 271 Q CB -0.374 28.318 28.738 -0.075 0.000 0.904 271 Q HN 0.704 nan 8.270 nan 0.000 0.420 272 A N 0.547 123.333 122.820 -0.056 0.000 1.930 272 A HA -0.035 4.285 4.320 0.000 0.000 0.217 272 A C 2.270 179.900 177.584 0.077 0.000 1.175 272 A CA 1.484 53.514 52.037 -0.012 0.000 0.627 272 A CB -0.894 18.071 19.000 -0.059 0.000 0.815 272 A HN 0.565 nan 8.150 nan 0.000 0.443 273 A N -0.240 122.593 122.820 0.022 0.000 1.940 273 A HA 0.182 4.502 4.320 0.000 0.000 0.219 273 A C 2.197 179.905 177.584 0.207 0.000 1.176 273 A CA 1.852 53.884 52.037 -0.008 0.000 0.631 273 A CB -0.692 18.298 19.000 -0.017 0.000 0.814 273 A HN 1.109 nan 8.150 nan 0.000 0.446 274 A N -1.313 121.607 122.820 0.167 0.000 2.307 274 A HA 0.260 4.580 4.320 0.000 0.000 0.218 274 A C 0.922 178.624 177.584 0.197 0.000 1.228 274 A CA -0.120 52.023 52.037 0.176 0.000 0.857 274 A CB -0.078 18.942 19.000 0.034 0.000 0.897 274 A HN 0.465 nan 8.150 nan 0.000 0.495 275 Q N -0.543 119.374 119.800 0.195 0.000 2.318 275 Q HA 0.187 4.527 4.340 0.000 0.000 0.222 275 Q C 0.629 176.638 176.000 0.015 0.000 1.003 275 Q CA -0.414 55.409 55.803 0.034 0.000 0.936 275 Q CB 0.292 29.064 28.738 0.056 0.000 1.204 275 Q HN 0.553 nan 8.270 nan 0.000 0.524 276 H N 0.129 119.155 119.070 -0.074 0.000 2.321 276 H HA -0.048 4.508 4.556 0.000 0.000 0.300 276 H C 0.106 175.021 175.328 -0.687 0.000 1.087 276 H CA 1.198 57.039 56.048 -0.346 0.000 1.319 276 H CB 0.080 29.497 29.762 -0.576 0.000 1.379 276 H HN 0.495 nan 8.280 nan 0.000 0.501 277 H N -0.255 118.763 119.070 -0.086 0.000 2.467 277 H HA 0.326 4.882 4.556 0.000 0.000 0.326 277 H C -0.352 174.912 175.328 -0.105 0.000 1.094 277 H CA -0.361 55.608 56.048 -0.131 0.000 1.253 277 H CB 0.889 30.684 29.762 0.056 0.000 1.439 277 H HN 0.301 nan 8.280 nan 0.000 0.479 278 H N 3.162 122.337 119.070 0.176 0.000 2.466 278 H HA 0.305 4.862 4.556 0.000 0.000 0.338 278 H C -0.235 175.121 175.328 0.047 0.000 1.091 278 H CA -0.866 55.198 56.048 0.028 0.000 1.207 278 H CB 1.122 30.860 29.762 -0.040 0.000 1.466 278 H HN 0.739 nan 8.280 nan 0.000 0.493 279 H N 0.352 119.464 119.070 0.071 0.000 3.017 279 H HA 0.236 4.792 4.556 0.000 0.000 0.346 279 H C -1.000 174.251 175.328 -0.129 0.000 1.286 279 H CA -0.994 55.004 56.048 -0.083 0.000 1.120 279 H CB 0.890 30.615 29.762 -0.063 0.000 1.860 279 H HN 0.611 nan 8.280 nan 0.000 0.542 280 H N 1.112 120.250 119.070 0.113 0.000 2.629 280 H HA 0.212 4.768 4.556 0.000 0.000 0.357 280 H C 0.325 175.671 175.328 0.030 0.000 1.121 280 H CA 0.235 56.334 56.048 0.084 0.000 1.406 280 H CB 0.902 30.709 29.762 0.074 0.000 1.456 280 H HN 0.536 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.178 119.070 0.180 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.130 56.048 0.136 0.000 1.023 281 H CB 0.000 29.808 29.762 0.077 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496